[(15N)carbamoylamino](13C,15N1)urea

• ChemBase ID: 170029
• Molecular Formular: C2H6N4O2
• Molecular Mass: 122.06676747
• Monoisotopic Mass: 122.04985491
• SMILES: [15NH2][13C](=O)NN[13C](=O)[15NH2]
• Canonical SMILES: [15NH2][13C](=O)NN[13C](=O)[15NH2]
• InChI: InChI=1S/C2H6N4O2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)/i1+1,2+1,3+1,4+1
• InChIKey: ULUZGMIUTMRARO-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^1^5N)carbamoylamino](^1^3C,^1^5N₁)urea
• IUPAC Traditional name: (^1^5N)carbamoylamino(^1^3C,^1^5N₁)urea
• Synonyms: Hydrazinedicarboxylic Acid-13C2,15N2, Diamide-13C2,15N2; N,N'-Biscarbamoylhydrazine-13C2,15N2; Bicarbamamide-13C2,15N2; Bicarbamimidic Acid-13C2,15N2; NSC 1897-13C2,15N2; 1,2-Hydrazinedicarboxamide-13C2,15N2

Database IDs

• CAS Number: 1189730-21-9
• PubChem SID: 164225939
• PubChem CID: 45039390

CALCULATED PROPERTIES

• Acid pKa: 9.423652
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -2.2868745
• LogD (pH = 7.4): -2.2904584
• Log P: -2.2868288
• Molar Refractivity: 24.6852 cm^3
• Polarizability: 9.371013 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Crystalline Solid
• Melting Point: 245-248°C

DETAILS

Toronto Research Chemicals - H697560

A labelled metabolite of Azodicarbonamide (ADA), a drug used as an anti-HIV reagent. ADA is one of the first compounds which has exhibited activity against the replication of HIV infected cells by the inactivation of free virions through the inhibition