CPA
- Molecular formula
- C19 H25 N8 O9 P
- Molecular weight (g/mol)
- 540.43
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)O)N
- InChI
- InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1
- InChIKey
- LYWWDKIADIGKTH-IDMWBNCISA-N
Chemical & physical properties
- HBA
- 16
- HBD
- 5
- TPSA (Ų)
- 245.21
- cLogP
- -1.32
- Chiral atoms
- 7
- Molar refractivity
- 123.44
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.53
- Formal charge
- 0
Calculated properties
QED0.208
NPScore0.139334356
SAScore8.381268743