V2G
- Molecular formula
- C12 H17 N6 O8 P
- Molecular weight (g/mol)
- 404.28
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 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]ethanoic acid
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCC(=O)O)O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NCC(=O)O)O)O)O)N
- InChI
- InChI=1S/C12H17N6O8P/c13-10-7-11(15-3-14-10)18(4-16-7)12-9(22)8(21)5(26-12)2-25-27(23,24)17-1-6(19)20/h3-5,8-9,12,21-22H,1-2H2,(H,19,20)(H2,13,14,15)(H2,17,23,24)/t5-,8-,9-,12-/m1/s1
- InChIKey
- OFENVOUOJQRLCP-JJNLEZRASA-N
Chemical & physical properties
- HBA
- 11
- HBD
- 6
- TPSA (Ų)
- 215.17
- cLogP
- -2.18
- Chiral atoms
- 4
- Molar refractivity
- 87.07
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.271
NPScore0.103158314
SAScore7.535454584