bis(9H-purine-2,6-diamine) sulfuric acid hydrate

• ChemBase ID: 148034
• Molecular Formular: C10H16N12O5S
• Molecular Mass: 416.37644
• Monoisotopic Mass: 416.10873267
• SMILES: c1[nH]c2c(n1)c(nc(n2)N)N.c1[nH]c2c(n1)c(nc(n2)N)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(N)c2c(n1)[nH]cn2.Nc1nc(N)c2c(n1)[nH]cn2.O
• InChI: InChI=1S/2C5H6N6.H2O4S.H2O/c2*6-3-2-4(9-1-8-2)11-5(7)10-3;1-5(2,3)4;/h2*1H,(H5,6,7,8,9,10,11);(H2,1,2,3,4);1H2
• InChIKey: QHCSVCLBFWLFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(9H-purine-2,6-diamine) sulfuric acid hydrate
• IUPAC Traditional name: bis(1H-purine-2,6-diamine) sulfuric acid hydrate
• Synonyms: 2,6-Diaminopurine hemisulfate salt hydrate; 2,6-二氨基嘌呤 半硫酸盐 水合物

Database IDs

• CAS Number: 116295-72-8
• MDL Number: MFCD11501930
• PubChem SID: 162242213
• PubChem CID: 517409

CALCULATED PROPERTIES

• Acid pKa: 9.76785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6815877
• LogD (pH = 7.4): -0.682835
• Log P: -0.68115264
• Molar Refractivity: 41.2457 cm^3
• Polarizability: 14.511582 Å^3
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H6N6 · 0.5H2SO4 · xH2O