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

• ChemBase ID: 103997
• Molecular Formular: C10H14N2O6
• Molecular Mass: 258.22796
• Monoisotopic Mass: 258.08518618
• SMILES: O=c1[nH]c(=O)n(cc1C)[C@@H]1O[C@@H]([C@@H](O)[C@@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
• InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-β-D-Arabinofuranosylthymine; THYMINE-β-D-ARABINOFURANOSIDE

Database IDs

• CAS Number: 605-23-2
• EC Number: 210-083-7
• PubChem SID: 162092444
• PubChem CID: 65049

CALCULATED PROPERTIES

• Acid pKa: 9.954823
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0197067
• LogD (pH = 7.4): -2.0208867
• Log P: -2.0196917
• Molar Refractivity: 56.9227 cm^3
• Polarizability: 22.704432 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: XP2100200

DETAILS

MP Biomedicals - 02153893

White crystalline powder