tert-butyl 2-methanesulfonyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

• ChemBase ID: 76231
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: O=C(N1Cc2c(cnc(n2)S(=O)(=O)C)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1Cc2c(C1)nc(nc2)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C12H17N3O4S/c1-12(2,3)19-11(16)15-6-8-5-13-10(20(4,17)18)14-9(8)7-15/h5H,6-7H2,1-4H3
• InChIKey: OWHKZXFLURWFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methanesulfonyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-methanesulfonyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
• Synonyms: tert-Butyl 5,7-dihydro-2-(methylsulphonyl)-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate; 5,7-Dihydro-2-(methylsulphonyl)-6H-pyrrolo[3,4-d]pyrimidine, N6-BOC protected

Database IDs

• PubChem SID: 162104371
• PubChem CID: 18442821

CALCULATED PROPERTIES

• Acid pKa: 19.065296
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2430711
• LogD (pH = 7.4): 0.2430711
• Log P: 0.2430711
• Molar Refractivity: 72.9474 cm^3
• Polarizability: 28.717476 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant