ADP
- Molecular formula
- C10 H15 N5 O10 P2
- Molecular weight (g/mol)
- 427.2
- Classification
- COFACTOR
Related PDB structures · 3
Names & identifiers
- IUPAC name
- ADENOSINE-5'-DIPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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)OP(=O)(O)O)O)O)N
- InChI
- InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- InChIKey
- XTWYTFMLZFPYCI-KQYNXXCUSA-N
- CAS
- 58-64-0
Chemical & physical properties
- HBA
- 12
- HBD
- 6
- TPSA (Ų)
- 232.6
- cLogP
- -1.75
- Chiral atoms
- 5
- Molar refractivity
- 84.57
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.281
NPScore0.236111732
SAScore7.169670418