3-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 724042
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)CC(CC(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)CC1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H23N3O3S/c1-16(2,3)15-17-7-12-8-19(9-13(12)18-15)14(20)6-11-4-5-23(21,22)10-11/h7,11H,4-6,8-10H2,1-3H3
• InChIKey: ZNBDVROHVQSURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-tert-butyl-6-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6453245
• LogD (pH = 7.4): 0.6453603
• Log P: 0.6453607
• Molar Refractivity: 87.8977 cm^3
• Polarizability: 34.52514 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.89
• LOG S: -2.21
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 3