4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 147375
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: C[C@@H]1[C@H](C[C@@H](O1)n1ccc(nc1=O)N)O
• Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1C)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H13N3O3/c1-5-6(13)4-8(15-5)12-3-2-7(10)11-9(12)14/h2-3,5-6,8,13H,4H2,1H3,(H2,10,11,14)/t5-,6+,8-/m1/s1
• InChIKey: LWMIPKUFUQWBMO-GKROBHDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
• Synonyms: 2′,5′-Dideoxycytidine; 2′,5′-二脱氧胞苷

Database IDs

• CAS Number: 5174-25-4
• PubChem SID: 162241563
• PubChem CID: 13188950

CALCULATED PROPERTIES

• Acid pKa: 14.075542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84997314
• LogD (pH = 7.4): -0.8499694
• Log P: -0.84996927
• Molar Refractivity: 51.4904 cm^3
• Polarizability: 20.097618 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H13N3O3