(1S,2R,5R)-5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol

• ChemBase ID: 312965
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1nc(c2c(c1)n(cn2)[C@@H]1C=C([C@H]([C@H]1O)O)CO)N
• Canonical SMILES: Nc1nccc2c1ncn2[C@@H]1C=C([C@H]([C@H]1O)O)CO
• InChI: InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1
• InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R)-5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
• IUPAC Traditional name: (1S,2R,5R)-5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
• Synonyms: 3-Deazaneplanocin A (DZNeP)

Database IDs

• CAS Number: 102052-95-9

CALCULATED PROPERTIES

• Acid pKa: 13.083999
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8701681
• LogD (pH = 7.4): -1.8518238
• Log P: -1.8515828
• Molar Refractivity: 68.7237 cm^3
• Polarizability: 26.85656 Å^3
• Polar Surface Area: 117.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Histone Methyltransferase

Product Information

• Salt Data: Free Base