1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-aminium chloride

• ChemBase ID: 302380
• Molecular Formular: C9H13ClN3O4
• Molecular Mass: 262.67022
• Monoisotopic Mass: 262.05945859
• SMILES: c1cn(c(=O)nc1[NH2+])[C@H]1C[C@H]([C@H](O1)CO)O.[Cl-]
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1ccc(nc1=O)[NH2+].[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/t5-,6-,8-;/m1./s1
• InChIKey: LTKCXZGFJFAPLY-AZTNWGCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-aminium chloride
• IUPAC Traditional name: 1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-aminium chloride
• Synonyms: Cytosine deoxyriboside hydrochloride; 1-(2-Deoxy-beta-D-ribofuranosyl)cytosine hydrochloride; 2'-Deoxycytidine hydrochloride; 2'-脱氧胞啶盐酸盐

Database IDs

• CAS Number: 3992-42-5
• EC Number: 223-639-9
• MDL Number: MFCD00012840
• Beilstein Number: 3576124

CALCULATED PROPERTIES

• Acid pKa: 13.894901
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.896882
• LogD (pH = 7.4): -1.8968794
• Log P: -1.8968792
• Molar Refractivity: 64.3269 cm^3
• Polarizability: 21.103165 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 170°C dec.
• Optical Rotation: +57 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 是

Product Information

• Purity: 99%