hydroxy(13C,15N2)urea

• ChemBase ID: 171429
• Molecular Formular: CH4N2O2
• Molecular Mass: 79.03413263
• Monoisotopic Mass: 79.024702
• SMILES: [15NH2][13C](=O)[15NH]O
• Canonical SMILES: [15NH2][13C](=O)[15NH]O
• InChI: InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/i1+1,2+1,3+1
• InChIKey: VSNHCAURESNICA-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydroxy(^1^3C,^1^5N₂)urea
• IUPAC Traditional name: hydroxy(^1^3C,^1^5N₂)urea
• Synonyms: N-Hydroxyurea-13C,15N2; Biosupressin-13C,15N2; Carbamohydroxamic Acid-13C,15N2; Carbamoyl Oxime-13C,15N2; Cytodrox-13C,15N2; Droxia-13C,15N2; Hydrea-13C,15N2; Hydreia-13C,15N2; Hydroxycarbamide-13C,15N2; Hydroxycarbamine-13C,15N2; N-(Aminocarbonyl)hydroxylamine-13C,15N2; Hydroxylurea-13C,15N2; Hydura-13C,15N2; Litaler-13C,15N2; N-Carbamoylhydroxylamine-13C,15N2; NSC 32065-13C,15N2; Oxyurea-13C,15N2; SK 22591-13C,15N2; SQ 1089-13C,15N2; Hydroxy Urea-13C,15N2

Database IDs

• PubChem SID: 164227339
• PubChem CID: 71749409

CALCULATED PROPERTIES

• Acid pKa: 10.140479
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.3670254
• LogD (pH = 7.4): -1.3677943
• Log P: -1.3670156
• Molar Refractivity: 14.9072 cm^3
• Polarizability: 5.76081 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 126-131°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H991002

Labelled Hydroxyurea. An anti-neoplastic - inhibits ribonucleoside reductase and DNA replication. A potential therapy for sickle cell anemia which involves the nitrosylation of sickle cell hemoglobin. Horseradish peroxidase catalyzes nitric oxide formatio

REFERENCES

• Ratcliffe, W., et al.: Lancet, 339, 164 (1992)
• Roodman, G., et al.: Cancer, 80, 1557 (1992)
• Horwitz, M., et al.: J. Clin. Endocrinol. Metab., 2003, 88, 1603 (1992)