5-(2,6-diamino-3-chloro-1,4-dihydropyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 106143
• Molecular Formular: C9H15ClN4O3
• Molecular Mass: 262.6934
• Monoisotopic Mass: 262.08326804
• SMILES: Nc1c[nH]c(Cl)c(N)n1C1CC(O)C(CO)O1
• Canonical SMILES: OCC1OC(CC1O)n1c(N)c[nH]c(c1N)Cl
• InChI: InChI=1S/C9H15ClN4O3/c10-8-9(12)14(6(11)2-13-8)7-1-4(16)5(3-15)17-7/h2,4-5,7,13,15-16H,1,3,11-12H2
• InChIKey: RUOPOIFANDNQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-diamino-3-chloro-1,4-dihydropyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: 5-(2,6-diamino-3-chloro-4H-pyrazin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
• Synonyms: 2-CHLORO-6-(b-D-2-DEOXYRIBOFURANOSYL)-3,5-DIAMINOPYRAZINE

Database IDs

• CAS Number: 173256-61-6
• PubChem SID: 162087295
• PubChem CID: 44134625

CALCULATED PROPERTIES

• Acid pKa: 13.894992
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.0565592
• LogD (pH = 7.4): -0.9883488
• Log P: -0.98740584
• Molar Refractivity: 90.4098 cm^3
• Polarizability: 23.878683 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Grade: REAGENT

DETAILS

MP Biomedicals - 02199455

Reagent Grade
White to off-white amporphous solid
Purity: 97%