8IZ
- Molecular formula
- C10 H14 N2 O6
- Molecular weight (g/mol)
- 258.23
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-pyrimidine-2,4-dione
- SMILES
- CN1C=C(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
- Isomeric SMILES
- CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
- InChI
- InChI=1S/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,8+/m1/s1
- InChIKey
- UVBYMVOUBXYSFV-XUTVFYLZSA-N
- CAS
- 13860-38-3
Chemical & physical properties
- HBA
- 7
- HBD
- 4
- TPSA (Ų)
- 124.78
- cLogP
- -2.77
- Chiral atoms
- 4
- Molar refractivity
- 59.02
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.6
- Formal charge
- 0
Calculated properties
QED0.455
NPScore0.001022517
SAScore7.233175266