A2P
- Molecular formula
- C10 H15 N5 O10 P2
- Molecular weight (g/mol)
- 427.2
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- ADENOSINE-2'-5'-DIPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
- InChI
- InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
- InChIKey
- AEOBEOJCBAYXBA-KQYNXXCUSA-N
Chemical & physical properties
- HBA
- 11
- HBD
- 6
- TPSA (Ų)
- 232.6
- cLogP
- -1.75
- Chiral atoms
- 4
- Molar refractivity
- 84.57
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.281
NPScore0.136683322
SAScore6.990661536