(3aR,5R,6S,7aS)-2-(4-amino-5-methylpyrimidin-2-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 848042
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: n1c(N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)ncc(c1N)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1ncc(c(n1)N)C
• InChI: InChI=1S/C13H20N4O2/c1-7-4-15-13(16-12(7)14)17-5-8-2-10(18)11(19)3-9(8)6-17/h4,8-11,18-19H,2-3,5-6H2,1H3,(H2,14,15,16)/t8-,9+,10+,11-
• InChIKey: ODNJVMWQADTWRV-CKIJPRSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(4-amino-5-methylpyrimidin-2-yl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(4-amino-5-methylpyrimidin-2-yl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(4-amino-5-methyl-2-pyrimidinyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9529382
• LogD (pH = 7.4): 0.09226621
• Log P: 0.21505071
• Molar Refractivity: 74.067 cm^3
• Polarizability: 27.133997 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -1.74
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1