4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,5H-[1,2,3]triazolo[4,5-b]pyridin-5-one

• ChemBase ID: 177520
• Molecular Formular: C10H12N4O5
• Molecular Mass: 268.22608
• Monoisotopic Mass: 268.0807695
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(ccc1=O)[nH]nn2)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1c(=O)ccc2c1nn[nH]2
• InChI: InChI=1S/C10H12N4O5/c15-3-5-7(17)8(18)10(19-5)14-6(16)2-1-4-9(14)12-13-11-4/h1-2,5,7-8,10,15,17-18H,3H2,(H,11,12,13)/t5-,7?,8+,10-/m1/s1
• InChIKey: NEJMHPHGOOTALN-JPUAMRISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,5H-[1,2,3]triazolo[4,5-b]pyridin-5-one
• IUPAC Traditional name: 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-one
• Synonyms: 1,4-Dihydro-4-β-D-ribofuranosyl-5H-1,2,3-triazolo[4,5-b]pyridin-5-one; 4-(β-D-Ribofuranosyl)-vic-triazolo[4,5-b]pyridin-5-one

Database IDs

• CAS Number: 59892-40-9
• PubChem SID: 164233430
• PubChem CID: 71752071

CALCULATED PROPERTIES

• Acid pKa: 6.366787
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.9385508
• LogD (pH = 7.4): -2.854625
• Log P: -1.884652
• Molar Refractivity: 62.3301 cm^3
• Polarizability: 23.409323 Å^3
• Polar Surface Area: 131.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid

DETAILS

Toronto Research Chemicals - R415750

A useful synthetic intermediate.