V2S
- Molecular formula
- C19 H23 N6 O8 P
- Molecular weight (g/mol)
- 494.4
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
- SMILES
- c1ccc(cc1)CC(C(=O)O)NP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
- Isomeric SMILES
- c1ccc(cc1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
- InChI
- InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1
- InChIKey
- OXCQKAQOLIIWJO-URQYDQELSA-N
Chemical & physical properties
- HBA
- 11
- HBD
- 6
- TPSA (Ų)
- 215.17
- cLogP
- -0.57
- Chiral atoms
- 5
- Molar refractivity
- 116.14
- Rings
- 4
- Aromatic rings
- 3
- Fraction Csp³
- 0.37
- Formal charge
- 0
Calculated properties
QED0.206
NPScore0.080131275
SAScore8.294757317