2-[5-(2-amino-9H-purin-6-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 738721
• Molecular Formular: C12H14N8O
• Molecular Mass: 286.29256
• Monoisotopic Mass: 286.12905711
• SMILES: c1(N2Cc3c(C2)cnn3CCO)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C12H14N8O/c13-12-17-10-9(14-6-15-10)11(18-12)19-4-7-3-16-20(1-2-21)8(7)5-19/h3,6,21H,1-2,4-5H2,(H3,13,14,15,17,18)
• InChIKey: RPEZLIZFYBWDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-amino-9H-purin-6-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2-amino-9H-purin-6-yl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(2-amino-9H-purin-6-yl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696952
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.61107934
• LogD (pH = 7.4): -0.6126976
• Log P: -0.61072326
• Molar Refractivity: 89.2143 cm^3
• Polarizability: 28.11251 Å^3
• Polar Surface Area: 121.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.52
• LOG S: -2.15
• Polar Surface Area: 121.77 Å^2
• Rotatable Bonds: 3