139
- Molecular formula
- C19 H25 N7 O14 P2
- Molecular weight (g/mol)
- 637.39
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER WITH 2'-DEOXYURIDINE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4CO)N5C=CC(=O)NC5=O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)O)O)N
- InChI
- InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-15(30)14(29)10(38-18)5-36-41(32,33)40-42(34,35)39-8-3-12(37-9(8)4-27)25-2-1-11(28)24-19(25)31/h1-2,6-10,12,14-15,18,27,29-30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,28,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
- InChIKey
- NGHFJGUDQJTSRY-LNAOLWRRSA-N
Chemical & physical properties
- HBA
- 18
- HBD
- 7
- TPSA (Ų)
- 305.92
- cLogP
- -2.52
- Chiral atoms
- 9
- Molar refractivity
- 134.16
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.53
- Formal charge
- 0
Calculated properties
QED0.113
NPScore0.125482839
SAScore8.528577364