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

• ChemBase ID: 105829
• Molecular Formular: C9H14ClN3O4
• Molecular Mass: 263.67816
• Monoisotopic Mass: 263.06728362
• SMILES: C1[C@@H]([C@H](O[C@H]1n1ccc(nc1=O)N)CO)O.Cl
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)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/t5-,6+,8+;/m0./s1
• InChIKey: LTKCXZGFJFAPLY-OERIEOFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 2'-deoxycytidine hydrochloride
• Synonyms: 1-(2-Deoxy-β-D-ribofuranosyl)cytosine hydrochloride; Cytosine deoxyriboside hydrochloride; 2'-DEOXYCYTIDINE HYDROCHLORIDE; 2′-Deoxycytidine hydrochloride; 1-(2-脱氧-β-D-呋喃核糖基)胞嘧啶 盐酸盐; 2'-脱氧胞嘧啶核苷 盐酸盐; 2′-脱氧胞苷 盐酸盐

Database IDs

• CAS Number: 3992-42-5
• EC Number: 223-639-9
• MDL Number: MFCD00012840
• Beilstein Number: 3576124
• PubChem SID: 162092673; 24858773; 24894176; 24893295
• PubChem CID: 107488

CALCULATED PROPERTIES

• Acid pKa: 13.894901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.896882
• LogD (pH = 7.4): -1.8968794
• 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

Physical Property

• Optical Rotation: [α]20/D +57±3°, c = 1% in H2O

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; ≥99.0% (HPLC)
• Salt Data: HCl
• Suitability: suitable for cell culture
• Empirical Formula (Hill Notation): C9H13N3O4 · HCl
• Classification: Rare Derivatives of Natural Compounds

DETAILS

MP Biomedicals - 02194655

Cell Culture Reagent
Hydrochloride

Sigma Aldrich - D8006

包装
1, 10 g in poly bottle