4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 102394
• Molecular Formular: C9H14ClN3O4
• Molecular Mass: 263.67816
• Monoisotopic Mass: 263.06728362
• SMILES: Cl.Nc1nc(=O)n(cc1)C1CC(O)C(CO)O1
• Canonical SMILES: OCC1OC(CC1O)n1ccc(nc1=O)N.Cl
• InChI: InChI=1S/C9H13N3O4.ClH/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8;/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15);1H
• InChIKey: LTKCXZGFJFAPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 2'-deoxycytidine hydrochloride
• Synonyms: Cytosine deoxyriboside hydrochloride; 1-(2-Deoxy-β-D-ribofuranosyl)cytosine hydrochloride; 2'-DEOXYCYTIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 3992-42-5
• EC Number: 223-639-9
• PubChem SID: 162088692
• PubChem CID: 22713284

CALCULATED PROPERTIES

• Acid pKa: 13.894901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8969122
• LogD (pH = 7.4): -1.8968798
• Log P: -1.8968792
• Molar Refractivity: 53.0341 cm^3
• Polarizability: 20.786694 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101483

Hydrochloride