1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 70595
• Molecular Formular: C15H18N2O9
• Molecular Mass: 370.31142
• Monoisotopic Mass: 370.10123017
• SMILES: c1(=O)[nH]c(=O)ccn1[C@@H]1O[C@@H]([C@]([C@]1(O)C(=O)C)(O)C(=O)C)C(C(=O)C)O
• Canonical SMILES: CC(=O)C([C@H]1O[C@H]([C@@]([C@@]1(O)C(=O)C)(O)C(=O)C)n1ccc(=O)[nH]c1=O)O
• InChI: InChI=1S/C15H18N2O9/c1-6(18)10(22)11-14(24,7(2)19)15(25,8(3)20)12(26-11)17-5-4-9(21)16-13(17)23/h4-5,10-12,22,24-25H,1-3H3,(H,16,21,23)/t10?,11-,12-,14-,15+/m1/s1
• InChIKey: RGYQEKLYYJLPSY-ZLJWCAOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,3R,4R,5R)-3,4-diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-((2R,3R,4R,5R)-3,4-Diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 4105-38-8
• PubChem SID: 162036310
• PubChem CID: 22824803

CALCULATED PROPERTIES

• Acid pKa: 9.605111
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.3241987
• LogD (pH = 7.4): -2.3268418
• Log P: -2.324165
• Molar Refractivity: 81.2976 cm^3
• Polarizability: 32.26791 Å^3
• Polar Surface Area: 170.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%