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

• ChemBase ID: 64265
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)[C@H]1O[C@@H](C=C1)CO
• Canonical SMILES: Cc1cn([C@H]2O[C@@H](C=C2)CO)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
• InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: stavudine
• Synonyms: Stavudine

Database IDs

• CAS Number: 3056-17-5
• MDL Number: MFCD00132921
• PubChem SID: 162030004
• PubChem CID: 18283

CALCULATED PROPERTIES

• Acid pKa: 9.952853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23182122
• LogD (pH = 7.4): -0.23300652
• Log P: -0.2318061
• Molar Refractivity: 55.3163 cm^3
• Polarizability: 21.057823 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%