5,6-diamino-1,2,3,4-tetrahydro(4,5-13C2)pyrimidine-2,4-dione; sulfonic acid

• ChemBase ID: 166832
• Molecular Formular: C4H8N4O5S
• Molecular Mass: 226.18042968
• Monoisotopic Mass: 226.02825005
• SMILES: [nH]1c(=O)[nH]c([13c]([13c]1=O)N)N.S(=O)(=O)O
• Canonical SMILES: Nc1[nH]c(=O)[nH][13c](=O)[13c]1N.OS(=O)=O
• InChI: InChI=1S/C4H6N4O2.H2O3S/c5-1-2(6)7-4(10)8-3(1)9;1-4(2)3/h5H2,(H4,6,7,8,9,10);4H,(H,1,2,3)/i1+1,3+1
• InChIKey: XHXJJYFFQGPFGQ-CFARNWPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-1,2,3,4-tetrahydro(4,5-^1^3C₂)pyrimidine-2,4-dione; sulfonic acid
• IUPAC Traditional name: 5,6-diamino-1,3-dihydro(4,5-^1^3C₂)pyrimidine-2,4-dione; sulfonic acid
• Synonyms: 4,5-Diaminouracill-13C2 Bisulfite Salt; 5,6-Diamino-2,4-dihydroxypyrimidine-13C2 Bisulfite Salt

Database IDs

• PubChem SID: 162260965
• PubChem CID: 71315896

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: 42.5302 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

• Solubility: Dimethyl Sulfoxide