sulfuric acid; triamino(5,6-13C2)pyrimidin-4-ol

• ChemBase ID: 171400
• Molecular Formular: C4H9N5O5S
• Molecular Mass: 242.18847857
• Monoisotopic Mass: 242.03618398
• SMILES: c1(nc(n[13c]([13c]1[15NH2])N)N)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1n[13c](N)[13c](c(n1)O)[15NH2]
• InChI: InChI=1S/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)/i1+1,2+1,5+1
• InChIKey: RSKNEEODWFLVFF-SCQVOKKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid; triamino(5,6-^1^3C₂)pyrimidin-4-ol
• IUPAC Traditional name: sulfuric acid; triamino(5,6-^1^3C₂)pyrimidin-4-ol
• Synonyms: 2,5,6-Triamino-4-pyrimidinol-13C2,15N Sulfate; 6-Hydroxy-2,4,5-triaminopyrimidine-13C2,15N, Sulfate

Database IDs

• PubChem SID: 164227310
• PubChem CID: 71749389

CALCULATED PROPERTIES

• Acid pKa: 13.426063
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8763036
• LogD (pH = 7.4): -0.87294996
• Log P: -0.8729066
• Molar Refractivity: 39.3774 cm^3
• Polarizability: 12.682155 Å^3
• Polar Surface Area: 124.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true