Compound Summary
Compound Information
roscovitine
Compound Name: | roscovitine |
Compound CID: | 160355 |
Synonyms: | roscovitine |
Iupac Name: | (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol |
InChI: | InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 |
InChIKey: | BTIHMVBBUGXLCJ-OAHLLOKOSA-N |
Canonical Smiles: | CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3 |
Isomeric Smiles: | CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3 |
Molecular Weight: | 354.4 |
Molecular Formula: | C19H26N6O |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
roscovitine
Molecular Weight: | 354.4 |
Molecular Formula: | C19H26N6O |
Hydrogen Bond Donor Count: | 3 |
Hydrogen Bond Acceptor Count: | 6 |
Rotatable Bond Count: | 8 |
Heavy Atom Count: | 26 |
Complexity: | 417 |
Synonyms
roscovitine
Experimental Data
roscovitine
Experimental Data Visualization
roscovitine
Statistics Data
roscovitine
Statistics Data Visualization
roscovitine
