ACK
- Molecular formula
- C10 H12 N5 O6 P
- Molecular weight (g/mol)
- 329.21
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 2',3'- cyclic AMP
- SMILES
- c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N
- InChI
- InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
- InChIKey
- KMYWVDDIPVNLME-KQYNXXCUSA-N
- CAS
- 634-01-5
Chemical & physical properties
- HBA
- 10
- HBD
- 3
- TPSA (Ų)
- 154.84
- cLogP
- -0.82
- Chiral atoms
- 4
- Molar refractivity
- 70.3
- Rings
- 4
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.595
NPScore0.1229655
SAScore6.411081437