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

• ChemBase ID: 64269
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: n1(c(=O)[nH]c(=O)c(c1)C)C1OC(C(C1)N=[N+]=[N-])CO
• Canonical SMILES: OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)
• InChIKey: HBOMLICNUCNMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: zidovudine
• Synonyms: Azidothymidine (AZT); AZT; Azidothymidine; 3′-Azido-3′-deoxythymidine-methyl-3H

Database IDs

• CAS Number: 118897-00-0; 30516-87-1
• MDL Number: MFCD00078896; MFCD00006536
• PubChem SID: 24891346; 162030008
• PubChem CID: 5726

CALCULATED PROPERTIES

• Acid pKa: 9.960416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41276968
• LogD (pH = 7.4): -0.41393453
• Log P: -0.29870915
• Molar Refractivity: 61.7045 cm^3
• Polarizability: 23.694994 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution; aqueous solution
• Flash Point: 50 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 1; 3
• Hazard Class: 7
• Risk Statements: 10-36/37/38-40
• Safety Statements: 16-26-36
• TSCA Listed: false
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Purity: 98+%
• Extent of Labeling: 1-3 Ci/mmol

DETAILS

Sigma Aldrich - A6300

包装
serum bottle
Physical form
Ethanol:water (1:1) solution

Sigma Aldrich - A8584

包装
serum bottle