ANP
- Molecular formula
- C10 H17 N6 O12 P3
- Molecular weight (g/mol)
- 506.2
- Classification
- COFACTOR
Related PDB structures · 3
Names & identifiers
- IUPAC name
- PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
- InChI
- InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
- InChIKey
- PVKSNHVPLWYQGJ-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 13
- HBD
- 8
- TPSA (Ų)
- 281.93
- cLogP
- -2.06
- Chiral atoms
- 4
- Molar refractivity
- 97.53
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.179
NPScore0.263049134
SAScore7.776278751