bis(5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione); sulfuric acid

• ChemBase ID: 103177
• Molecular Formular: C8H14N8O8S
• Molecular Mass: 382.31056
• Monoisotopic Mass: 382.06553045
• SMILES: Nc1c(N)c(=O)[nH]c(=O)[nH]1.Nc1c(N)c(=O)[nH]c(=O)[nH]1.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1[nH]c(=O)[nH]c(=O)c1N.Nc1[nH]c(=O)[nH]c(=O)c1N
• InChI: InChI=1S/2C4H6N4O2.H2O4S/c2*5-1-2(6)7-4(10)8-3(1)9;1-5(2,3)4/h2*5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: OFZPGHXQOXIBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5,6-diamino-1,2,3,4-tetrahydropyrimidine-2,4-dione); sulfuric acid
• IUPAC Traditional name: bis(@5,6-diaminouracil); sulfuric acid
• Synonyms: 5,6-Diaminouracil Hemisulfate; 4,5-Diamino-2,6-dihydroxypyrimidine hemisulfate; 5,6-DIAMINO-2,4-DIHYDROXYPYRIMIDINE

Database IDs

• CAS Number: 32014-70-3
• EC Number: 250-899-0
• PubChem SID: 162103286
• PubChem CID: 116089

CALCULATED PROPERTIES

• Acid pKa: 9.420796
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.2410038
• LogD (pH = 7.4): -2.2445748
• Log P: -2.2404957
• Molar Refractivity: 42.530197 cm^3
• Polarizability: 12.013431 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 260°C (decomposes)

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150831

Hemisulfate
Crystalline