UM3
- Molecular formula
- C9 H13 N2 O8 P
- Molecular weight (g/mol)
- 308.18
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 2'-DEOXYURIDINE 3'-MONOPHOSPHATE
- SMILES
- C1C(C(OC1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O
- Isomeric SMILES
- C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O
- InChI
- InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
- InChIKey
- LXKGKXYIAAKOCT-SHYZEUOFSA-N
Chemical & physical properties
- HBA
- 7
- HBD
- 4
- TPSA (Ų)
- 151.08
- cLogP
- -1.71
- Chiral atoms
- 3
- Molar refractivity
- 63.85
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.48
NPScore0.13616527
SAScore6.326319179