bis(4,5-diamino-6-sulfanylpyrimidin-2-ol); sulfuric acid

• ChemBase ID: 131880
• Molecular Formular: C8H14N8O6S3
• Molecular Mass: 414.44176
• Monoisotopic Mass: 414.01984321
• SMILES: c1(c(nc(nc1S)O)N)N.c1(c(nc(nc1S)O)N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Oc1nc(N)c(c(n1)S)N.Oc1nc(N)c(c(n1)S)N
• InChI: InChI=1S/2C4H6N4OS.H2O4S/c2*5-1-2(6)7-4(9)8-3(1)10;1-5(2,3)4/h2*5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: CPMIQTKEFQJCPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4,5-diamino-6-sulfanylpyrimidin-2-ol); sulfuric acid
• IUPAC Traditional name: bis(4,5-diamino-6-sulfanylpyrimidin-2-ol); sulfuric acid
• Synonyms: 4,5-Diamino-2-hydroxy-6-mercaptopyrimidine hemisulfate salt

Database IDs

• CAS Number: 117043-64-8
• MDL Number: MFCD00079104
• PubChem SID: 162226157
• PubChem CID: 56846118

CALCULATED PROPERTIES

• Acid pKa: 7.1914935
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.0407408
• LogD (pH = 7.4): -0.3429134
• Log P: 0.04922649
• Molar Refractivity: 42.6868 cm^3
• Polarizability: 14.574777 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C