(15N2)carbamimidoylsulfonic acid

• ChemBase ID: 160215
• Molecular Formular: CH4N2O3S
• Molecular Mass: 127.09853263
• Monoisotopic Mass: 126.99168762
• SMILES: [13C](=[15NH])([15NH2])S(=O)(=O)O
• Canonical SMILES: [15NH2][13C](=[15NH])S(=O)(=O)O
• InChI: InChI=1S/CH4N2O3S/c2-1(3)7(4,5)6/h(H3,2,3)(H,4,5,6)/i1+1,2+1,3+1
• InChIKey: AOPRFYAPABFRPU-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^5N₂)carbamimidoylsulfonic acid
• IUPAC Traditional name: (^1^5N₂)carbamimidoylsulfonic acid
• Synonyms: Formamidinesulfonic Acid-15N2,13C; Aminoimino-methanesulfonic Acid-15N2,13C; 1-Amino-1-imino-methanesulfonic Acid-15N2,13C; AIMSA-15N2,13C; Aminoiminomethanesulfonic Acid-15N2,13C

Database IDs

• PubChem SID: 162254350
• PubChem CID: 71313284

CALCULATED PROPERTIES

• Acid pKa: -5.6551275
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3960066
• LogD (pH = 7.4): -1.5032214
• Log P: -1.3944488
• Molar Refractivity: 32.8429 cm^3
• Polarizability: 9.375844 Å^3
• Polar Surface Area: 104.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A611757

Reagent used to prepare labelled Guanidine derivatives.

REFERENCES

• Nozawa, D., et al.: Bioorg. Med. Chem. Lett., 11, 1481 (2001)
• Choudhury, A., et al.: Biochem., 46, 4066 (2001)
• Yuan, D., et al.: Bioorg. Med. Chem., 15, 265 (2001)