bis(diaminopyrimidine-4,6-diol); sulfuric acid

• ChemBase ID: 132141
• Molecular Formular: C8H14N8O8S
• Molecular Mass: 382.31056
• Monoisotopic Mass: 382.06553045
• SMILES: c1(c(nc(nc1O)N)O)N.c1(c(nc(nc1O)N)O)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1nc(O)c(c(n1)O)N.Nc1nc(O)c(c(n1)O)N
• InChI: InChI=1S/2C4H6N4O2.H2O4S/c2*5-1-2(9)7-4(6)8-3(1)10;1-5(2,3)4/h2*5H2,(H4,6,7,8,9,10);(H2,1,2,3,4)
• InChIKey: YMSWHKBXOSNXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(diaminopyrimidine-4,6-diol); sulfuric acid
• IUPAC Traditional name: bis(diaminopyrimidine-4,6-diol); sulfuric acid
• Synonyms: 2,5-Diamino-4,6-dihydroxypyrimidine hemisulfate salt

Database IDs

• CAS Number: 40769-69-5(freebase)
• MDL Number: MFCD00058355
• PubChem SID: 162226418
• PubChem CID: 56845909

CALCULATED PROPERTIES

• Acid pKa: 12.913202
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3475495
• LogD (pH = 7.4): -0.34754738
• Log P: -0.347546
• Molar Refractivity: 36.6579 cm^3
• Polarizability: 12.205416 Å^3
• Polar Surface Area: 118.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: off-white to tan

Safety Information

• German water hazard class: 3