PAP
- Molecular formula
- C10 H16 N5 O13 P3
- Molecular weight (g/mol)
- 507.18
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=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)OP(=O)(O)O)O)N
- InChI
- InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
- InChIKey
- GBBWIZKLHXYJOA-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 13
- HBD
- 7
- TPSA (Ų)
- 279.13
- cLogP
- -1.63
- Chiral atoms
- 5
- Molar refractivity
- 95.48
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.197
NPScore0.231698835
SAScore7.375607785