bis(1H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diamine); sulfuric acid

• ChemBase ID: 102250
• Molecular Formular: C8H12N14O4S
• Molecular Mass: 400.33728
• Monoisotopic Mass: 400.08866593
• SMILES: Nc1nc2c([nH]nn2)c(N)n1.Nc1nc2c([nH]nn2)c(N)n1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c2c(n1)nn[nH]2.Nc1nc(N)c2c(n1)nn[nH]2
• InChI: InChI=1S/2C4H5N7.H2O4S/c2*5-2-1-3(10-11-9-1)8-4(6)7-2;1-5(2,3)4/h2*(H5,5,6,7,8,9,10,11);(H2,1,2,3,4)
• InChIKey: GBPFVXUOVFWJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diamine); sulfuric acid
• IUPAC Traditional name: bis(1H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diamine); sulfuric acid
• Synonyms: 8-AZA-2,6-DIAMINOPURINE SULFATE

Database IDs

• CAS Number: 58502-11-7
• PubChem SID: 162089560
• PubChem CID: 173630

CALCULATED PROPERTIES

• Acid pKa: 9.29286
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.70338124
• LogD (pH = 7.4): -0.68749624
• Log P: -0.681832
• Molar Refractivity: 41.9555 cm^3
• Polarizability: 13.69975 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100827

Crystalline