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

• ChemBase ID: 102104
• Molecular Formular: C9H12BrN3O4
• Molecular Mass: 306.11328
• Monoisotopic Mass: 305.00111788
• SMILES: Nc1nc(=O)n(cc1Br)C1CC(O)C(CO)O1
• Canonical SMILES: OCC1OC(CC1O)n1cc(Br)c(nc1=O)N
• InChI: InChI=1S/C9H12BrN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)
• InChIKey: KISUPFXQEHWGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-amino-5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• Synonyms: 5-BROMO-2'-DEOXYCYTIDINE ANHYDROUS

Database IDs

• CAS Number: 1022-79-3
• EC Number: 213-824-2
• PubChem SID: 162088100
• PubChem CID: 247335

CALCULATED PROPERTIES

• Log P: -1.0713856
• Molar Refractivity: 60.6434 cm^3
• Polarizability: 23.766266 Å^3
• Polar Surface Area: 108.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.894901
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0713856
• LogD (pH = 7.4): -1.0713857

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: HA3705000

DETAILS

MP Biomedicals - 02100166

Monohydrate Crystalline