D5M
- Molecular formula
- C10 H14 N5 O6 P
- Molecular weight (g/mol)
- 331.23
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
- InChI
- InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
- InChIKey
- KHWCHTKSEGGWEX-RRKCRQDMSA-N
- CAS
- 54509-79-4, 653-63-4
Chemical & physical properties
- HBA
- 9
- HBD
- 4
- TPSA (Ų)
- 165.84
- cLogP
- -0.83
- Chiral atoms
- 3
- Molar refractivity
- 72.27
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.519
NPScore0.137398952
SAScore5.82353782