6-amino-5-(15N)nitroso-2-sulfanylidene-1,2,3,4-tetrahydro(6-13C)pyrimidin-4-one

• ChemBase ID: 160346
• Molecular Formular: C4H4N4O2S
• Molecular Mass: 174.15122374
• Monoisotopic Mass: 174.00588612
• SMILES: [nH]1c(=O)c([13c]([nH]c1=S)N)[15N]=O
• Canonical SMILES: O=[15N]c1[13c](N)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)/i2+1,8+1
• InChIKey: UOWCFGBLAMCSFY-RETHMIJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(^1^5N)nitroso-2-sulfanylidene-1,2,3,4-tetrahydro(6-^1^3C)pyrimidin-4-one
• IUPAC Traditional name: 6-amino-5-(^1^5N)nitroso-2-sulfanylidene-1,3-dihydro(6-^1^3C)pyrimidin-4-one
• Synonyms: 6-Amino-2,3-dihydro-5-nitroso-2-thioxo-4(1H)-pyrimidinone-13C,15N; 6-Amino-5-nitroso-2-thio-uracil-13C,15N; 4-Amino-6-hydroxy-2-mercapto-5-nitrosopyrimidine-13C,15N; 6-Amino-5-nitroso-2-thiouracil-13C,15N; NSC 229540-13C,15N; 6-Amino-5-nitroso-2-thiouracil-13C,15N

Database IDs

• PubChem SID: 162254481
• PubChem CID: 71313323

CALCULATED PROPERTIES

• Acid pKa: 7.433587
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7710588
• LogD (pH = 7.4): -1.0460682
• Log P: -0.7660613
• Molar Refractivity: 50.4419 cm^3
• Polarizability: 15.221744 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Sodium Hydroxide
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - A618457

Pyrimidine with the ability to form complexes with heavy metal ions.

REFERENCES

• Iltzsch, M., et al.: Biochem. Pharmacol., 48, 781 (1994)