5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 102105
• Molecular Formular: C9H11BrN2O5
• Molecular Mass: 307.09804
• Monoisotopic Mass: 305.98513346
• SMILES: OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O
• Canonical SMILES: OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
• InChIKey: WOVKYSAHUYNSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-bromodeoxyuridine
• Synonyms: 5-BrdU, 5-Bromo-1-(2-deoxy-β-D-ribofuranosyl)uracil, 5-Bromouracil deoxyriboside, BUdR; 5-BROMO-2'-DEOXYURIDINE

Database IDs

• CAS Number: 59-14-3
• EC Number: 200-415-9
• PubChem SID: 162089538
• PubChem CID: 236184

CALCULATED PROPERTIES

• Acid pKa: 8.040324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.690346
• LogD (pH = 7.4): -0.77750033
• Log P: -0.68911046
• Molar Refractivity: 58.6642 cm^3
• Polarizability: 23.204786 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-194°C

Safety Information

• Storage Condition: -20°C
• RTECS: YU7350000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02100171

Purity: >99%