ATP
- Molecular formula
- C10 H16 N5 O13 P3
- Molecular weight (g/mol)
- 507.18
- Classification
- COFACTOR
Related PDB structures · 12
Names & identifiers
- IUPAC name
- ADENOSINE-5'-TRIPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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)O[P@](=O)(O)OP(=O)(O)O)O)O)N
- InChI
- InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
- InChIKey
- ZKHQWZAMYRWXGA-KQYNXXCUSA-N
- CAS
- 56-65-5
Chemical & physical properties
- HBA
- 14
- HBD
- 7
- TPSA (Ų)
- 279.13
- cLogP
- -1.63
- Chiral atoms
- 6
- Molar refractivity
- 95.48
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.197
NPScore0.25321861
SAScore7.473782137