Compound Summary

caffeine
  Compound Information
 caffeine

Compound Name:

caffeine

Compound CID:

2519

Synonyms:

caffeine

58-08-2

1,3,7-Trimethylxanthine

Guaranine

Thein

More...

Iupac Name:

1,3,7-trimethylpurine-2,6-dione

InChI:

InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChIKey:

RYYVLZVUVIJVGH-UHFFFAOYSA-N

Canonical Smiles:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric Smiles:

CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Molecular Weight:

194.19

Molecular Formula:

C8H10N4O2

  Compound Structure
 2D Structure:
 3D Structure:
  Computed Properties
 caffeine

Molecular Weight:

194.19

Molecular Formula:

C8H10N4O2

Hydrogen Bond Donor Count:

0

Hydrogen Bond Acceptor Count:

3

Rotatable Bond Count:

0

Heavy Atom Count:

14

Complexity:

293

  Synonyms
 caffeine

caffeine caffeine

caffeine

58-08-2

1,3,7-Trimethylxanthine

Guaranine

Thein

Methyltheobromine

Cafeina

Theine

Koffein

Mateina

Alert-pep

Caffein

Cafipel

Coffeine

Refreshn

Caffedrine

Stim

Cafamil

Cafecon

Caffine

Dexitac

Nodaca

Anhydrous caffeine

No-Doz

Eldiatric C

7-Methyltheophylline

Hycomine

Organex

Vivarin

Nix Nap

Methyltheobromide

Coffein

Phensal

3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Caffeine, synthetic

Quick-Pep

Coffeinum

Tirend

1,3,7-Trimethyl-2,6-dioxopurine

1,3,7-Trimethylpurine-2,6-dione

Theophylline, 7-methyl

DHCplus

Tri-Aqua

1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-

Kofein

Miudol

Caffeine, anhydrous

Theobromine, 1-methyl-

Propoxyphene Compound 65

1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione

Kofein Czech

Coffein German

Koffein German

1-methyltheobromine

Caffeine (natural)

Xanthine, 1,3,7-trimethyl

Caffeina Italian

Theophylline Me

Methylxanthine theophylline

Theobromine Me

NCI-C02733

SK-65 Compound

Anacin

Anacin Maximum Strength

P-A-C Analgesic Tablets

C8H10N4O2

HSDB 36

FEMA No. 2224

BRN 0017705

1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

NSC 5036

A.S.A. and Codeine Compound

UNII-3G6A5W338E

1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione

AI3-20154

CHEMBL113

CFF

CHEBI:27732

3G6A5W338E

NSC-5036

MFCD00005758

caffenium

SK 65 Compound

Caffeina

DSSTox_CID_232

Caffeine BAN:JAN

CAFFEINE-D3

DSSTox_RID_75448

DSSTox_GSID_20232

1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione

cafeine

peyona

teina

CAS-58-08-2

Caffeine (USP)

SMR000326667

CCRIS 1314

SR-01000075187

Anhydrous caffeine (TN)

EINECS 200-362-1

Monomethyl derivative of Theophylline

Caffeine USP:BAN:JAN

Anhydrous caffeine (JP15)

Caffeine hydrous

1gfz

Caffeine, BioXtra

TNP00310

Monohydrate Caffeine

Respia (TN)

1-methyl-Theobromine

7-methyl Theophylline

Cafergot (Salt/Mix)

1,7-Trimethylxanthine

Spectrum_001301

1l5q

1l7x

2a3b

3g6m

3,7-dihydro-1,3,7-trimethyl-1H-purine

Xanthine,3,7-trimethyl

Theine, methyltheobromine

Spectrum2_001261

Spectrum3_000321

Spectrum4_001782

Spectrum5_000423

Lopac-C-0750

bmse000206

MolMap_000054

Probes1_000150

Probes2_000128

C 0750

EC 200-362-1

SCHEMBL5671

Anhydrous caffeine (JP17)

NCIOpen2_008255

BIDD:PXR0172

Lopac0_000228

1, 3, 7-Trimethylxanthine

BSPBio_001921

GTPL407

KBioGR_002325

KBioSS_001781

5-26-13-00558 (Beilstein Handbook Reference)

MLS001055341

MLS001056714

MLS001066409

ARONIS25359

BIDD:ER0554

BIDD:GT0632

DivK1c_000730

SPECTRUM1500155

CU-01000012617-3

SPBio_001222

Caffeine melting point standard

MEGxp0_001350

ZINC1084

1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine

component of Dilone (Salt/Mix)

DTXSID0020232

1,7-Trimethyl-2,6-dioxopurine

ACon1_000085

BDBM10849

HMS502E12

KBio1_000730

KBio2_001781

KBio2_004349

KBio2_006917

KBio3_001141

Caffeine 1.0 mg/ml in Methanol

NSC5036

Caffeine, powder, ReagentPlus(R)

component of Percodan (Salt/Mix)

NINDS_000730

Bio1_000473

Bio1_000962

Bio1_001451

HMS1920I09

HMS2091O11

HMS2232M13

HMS3260N17

HMS3372J18

HMS3435F10

HMS3715D13

Pharmakon1600-01500155

NoDoz Caplets and Chewable Tablets

Caffeine 10 microg/mL in Methanol

CS-M0795

Tox21_201685

Tox21_300010

Tox21_500228

BBL016491

caffeine (1,3,7-trimethylxanthine)

Caffeine 100 microg/mL in Methanol

CCG-38825

NSC755917

PDSP1_001016

PDSP1_001235

PDSP2_001000

PDSP2_001219

SBB006474

STK177283

Propoxyphene Compound 65 (Salt/Mix)

AKOS000121334

5-26-13-00558 (Beilstein)

ACN-034787

Bayer Select Headache Pain (Salt/Mix)

Caffeine, anhydrous, 99%, FCC, FG

DB00201

LP00228

MCULE-3362813910

NSC-755917

SDCCGMLS-0064595.P001

SDCCGMLS-0064595.P002

SDCCGSBI-0050216.P005

IDI1_000730

3,3,7-trimethyl-1H-purine-2,6-dione

NCGC00015208-01

NCGC00015208-02

NCGC00015208-03

NCGC00015208-04

NCGC00015208-05

NCGC00015208-06

NCGC00015208-07

NCGC00015208-08

NCGC00015208-10

NCGC00015208-11

NCGC00015208-12

NCGC00015208-13

NCGC00015208-14

NCGC00015208-15

NCGC00015208-16

NCGC00015208-17

NCGC00015208-18

NCGC00015208-20

NCGC00015208-29

NCGC00090699-01

NCGC00090699-02

NCGC00090699-03

NCGC00090699-04

NCGC00090699-05

NCGC00090699-06

NCGC00090699-07

NCGC00090699-08

NCGC00090699-09

NCGC00168808-01

NCGC00168808-02

NCGC00254057-01

NCGC00259234-01

NCGC00260913-01

AC-12774

AS-15340

Caffeine, SAJ special grade, >=98.5%

component of P-A-C Compound (Salt/Mix)

O926

ST057528

component of A.S.A. Compound (Salt/Mix)

SBI-0050216.P004

DB-023002

WLN: T56 BN DN FNVNVJ B1 F1 H1

EU-0100228

FT-0664195

N1379

N2379

3378-EP2269610A2

3378-EP2275420A1

3378-EP2277848A1

3378-EP2277867A2

3378-EP2280003A2

3378-EP2284160A1

3378-EP2289510A1

3378-EP2295409A1

3378-EP2295434A2

3378-EP2301937A1

3378-EP2305219A1

3378-EP2305662A1

3378-EP2305671A1

3378-EP2305677A1

3378-EP2305682A1

3378-EP2305695A2

3378-EP2305696A2

3378-EP2305697A2

3378-EP2305698A2

3378-EP2308562A2

3378-EP2308840A1

3378-EP2308867A2

3378-EP2308870A2

3378-EP2308879A1

3378-EP2311801A1

3378-EP2311802A1

3378-EP2311803A1

3378-EP2311806A2

3378-EP2311808A1

3378-EP2311829A1

3378-EP2311842A2

3378-EP2314588A1

3378-EP2314590A1

3378-EP2314593A1

3378-EP2316457A1

3378-EP2316458A1

3378-EP2316825A1

3378-EP2316826A1

3378-EP2316827A1

3378-EP2316828A1

3378-EP2371814A1

BIM-0050216.0001

C07481

D00528

Q60235

1,3,7-trimethyl-3,7-dihydropurine-2,6-dione

1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-

AB00051930-09

AB00051930_10

Caffeine, purum, anhydrous, >=99.0% (HPLC)

3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)

Caffeine, anhydrous, tested according to Ph.Eur.

L000155

3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion

Caffeine, Sigma Reference Standard, vial of 250 mg

SR-01000075187-1

SR-01000075187-4

SR-01000075187-7

SR-01000075187-8

BRD-K02404261-001-02-7

BRD-K02404261-001-03-5

BRD-K02404261-001-07-6

Caffeine, certified reference material, TraceCERT(R)

Caffeine, meets USP testing specifications, anhydrous

Melting point standard 235-237C, analytical standard

1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #

Caffeine, British Pharmacopoeia (BP) Reference Standard

Caffeine, European Pharmacopoeia (EP) Reference Standard

F3371-0262

Z112207564

Caffeine 2000 microg/mL in Water:Methanol (81:19 g/g)

07E4FB58-FD79-4175-8E3D-05BF96954522

3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)

Caffeine solution, analytical standard, 1.0 mg/mL in methanol

Caffeine, United States Pharmacopeia (USP) Reference Standard

Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material

Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard

Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard

Caffeine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material

114303-55-8

Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material

Caffeine, PharmaGrade, EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production

Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
  Experimental Data
 caffeine

Species Dose Unit Control(Avg days) Treatment(Avg days) Avg/Med Lifespan Change(%) Control(Max days) Treatment(Max days) Max Lifespan Change(%) Significant Strain Gender PubMed Avg/Med Lifespan Change tab
Caenorhabditis elegans 400.000000000000000 umol/L Unclear N2 33683565
Caenorhabditis elegans 200.000000000000000 umol/L Unclear N2 33683565
Saccharomyces cerevisiae 0.400000000000000 mM Unclear 18513215
Caenorhabditis elegans 5.000000000000000 mM 20.000000000000000 20.000000000000000 0.000000000000000 NS N2 26696878 Inactive
Drosophila melanogaster 0.100000000000000 mg/mL 1.700000000000000 Unclear Oregon-R MALES 8326745
Caenorhabditis elegans 200.000000000000000 umol/L 25.900000000000000 S N2 33683565 Active
Apis mellifera 2500.000000000000000 ppm 20.000000000000000 18.000000000000000 -0.100000000000000 NS 30626025 Inactive
Drosophila melanogaster 1.000000000000000 mg/mL -3.300000000000000 Unclear Oregon-R MALES 8326745 Inactive
Caenorhabditis elegans 60.000000000000000 mM 15.000000000000000 1.000000000000000 -0.930000000000000 S N2 26696878 Inactive
Caenorhabditis elegans 30.000000000000000 mM 15.000000000000000 10.000000000000000 -0.330000000000000 S N2 26696878 Inactive
Apis mellifera 250.000000000000000 ppm 20.000000000000000 30.000000000000000 0.500000000000000 S 30626025 Active
Drosophila melanogaster 0.010000000000000 mg/mL -10.100000000000000 Unclear Oregon-R MALES 8326745 Inactive
Caenorhabditis elegans 5.000000000000000 mM 15.000000000000000 27.000000000000000 0.800000000000000 S N2 26696878 Active
Caenorhabditis elegans 0.100000000000000 % 21.310000000000000 27.580000000000000 0.290000000000000 27.000000000000000 41.000000000000000 0.520000000000000 S N2 22114686 Active
Caenorhabditis elegans 7.500000000000000 mM 17.000000000000000 15.000000000000000 -11.600000000000000 S N2 24764514 Inactive
Apis mellifera 25.000000000000000 ppm 20.000000000000000 41.000000000000000 1.050000000000000 S 30626025 Active
Caenorhabditis elegans 5.000000000000000 mM 20.000000000000000 27.000000000000000 0.350000000000000 S N2 26696878 Active
Caenorhabditis elegans 5.000000000000000 mM 17.000000000000000 28.000000000000000 0.650000000000000 S N2 26696878 Active
Caenorhabditis elegans 5.000000000000000 mM 17.000000000000000 14.000000000000000 -13.600000000000000 S N2 24764514 Inactive
Caenorhabditis elegans 15.000000000000000 mM 15.000000000000000 31.000000000000000 1.070000000000000 S N2 26696878 Active
Caenorhabditis elegans 0.500000000000000 mM 23.000000000000000 26.000000000000000 7.700000000000000 S N2 24764514 Active
Caenorhabditis elegans 400.000000000000000 umol/L 31.200000000000000 S N2 33683565 Active
Caenorhabditis elegans 30.000000000000000 mM 23.000000000000000 19.000000000000000 -24.400000000000000 S N2 24764514 Inactive
Caenorhabditis elegans 50.000000000000000 mM 27.000000000000000 17.000000000000000 -40.900000000000000 S N2 24764514 Inactive
Caenorhabditis elegans 33.000000000000000 umol/L -2.000000000000000 NS N2 24134630 Inactive
Caenorhabditis elegans 50.000000000000000 ug/mL 17.410000000000000 20.090000000000000 0.150000000000000 S N2 30061824 Active
Drosophila melanogaster 0.012500000000000 % 32.000000000000000 30.000000000000000 -0.060000000000000 NS N2 29093334 Inactive
Caenorhabditis elegans 7.500000000000000 mM 23.000000000000000 28.000000000000000 8.700000000000000 S N2 24764514 Active
Caenorhabditis elegans 2.500000000000000 mM 23.000000000000000 28.000000000000000 17.200000000000000 S N2 24764514 Active
Caenorhabditis elegans 45.000000000000000 mM 15.000000000000000 2.000000000000000 -0.870000000000000 S N2 26696878 Inactive
Caenorhabditis elegans 20.000000000000000 mM 27.000000000000000 34.000000000000000 21.600000000000000 S N2 24764514 Active
Caenorhabditis elegans 75.000000000000000 mM 27.000000000000000 3.000000000000000 -82.800000000000000 S N2 24764514 Inactive
Caenorhabditis elegans 100.000000000000000 mM 27.000000000000000 3.000000000000000 -89.500000000000000 S N2 24764514 Inactive
Caenorhabditis elegans 10.000000000000000 mM 27.000000000000000 39.000000000000000 36.700000000000000 S N2 24764514 Active
Drosophila melanogaster 0.050000000000000 % 32.000000000000000 28.000000000000000 -0.120000000000000 S N2 29093334 Inactive
Caenorhabditis elegans 5.000000000000000 mM 23.000000000000000 26.000000000000000 10.800000000000000 S N2 24764514 Active
Caenorhabditis elegans 10.000000000000000 mM 23.000000000000000 28.000000000000000 16.900000000000000 S N2 24764514 Active
Caenorhabditis elegans 7.500000000000000 mM 27.000000000000000 34.000000000000000 19.600000000000000 S N2 24764514 Active
Drosophila melanogaster 0.025000000000000 % 32.000000000000000 28.000000000000000 -0.120000000000000 S N2 29093334 Inactive
Caenorhabditis elegans 5.000000000000000 mM 27.000000000000000 35.000000000000000 28.500000000000000 S N2 24764514 Active
  Experimental Data Visualization
 caffeine

  Statistics Data
 caffeine

Species Avg/Med Lifespan Change(%) Max Lifespan Change(%) Count Reference Count Data point
Apis mellifera 1.050000000000000 1 3
Caenorhabditis elegans 36.700000000000000 0.520000000000000 6 30
Drosophila melanogaster 1.700000000000000 2 6
Saccharomyces cerevisiae 1 1
  Statistics Data Visualization
 caffeine

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