1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 182059
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)C1[C@H]([C@@H](CO1)O)CO
• Canonical SMILES: OC[C@H]1[C@H](O)COC1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(14)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9?/m0/s1
• InChIKey: OYMWESKOJUUSJH-PMDVUHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164237969
• PubChem CID: 16395348

CALCULATED PROPERTIES

• Acid pKa: 9.95968
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3384029
• LogD (pH = 7.4): -1.339573
• Log P: -1.338388
• Molar Refractivity: 55.8474 cm^3
• Polarizability: 22.001661 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds