ECJ
- Molecular formula
- C10 H13 N5 O16 P4
- Molecular weight (g/mol)
- 583.13
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3C(=O)C(=C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)N
- InChI
- InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1
- InChIKey
- CDOGMROMDFBAJR-SNVBAGLBSA-N
Chemical & physical properties
- HBA
- 15
- HBD
- 7
- TPSA (Ų)
- 322.5
- cLogP
- -0.83
- Chiral atoms
- 1
- Molar refractivity
- 104.84
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.2
- Formal charge
- 0
Calculated properties
QED0.168
NPScore0.316121855
SAScore7.814769004