6-amino-5-(15N)nitro-2-sulfanylidene-1,2,3,4-tetrahydro(5,6-13C2)pyrimidin-4-one

• ChemBase ID: 160349
• Molecular Formular: C4H4N4O3S
• Molecular Mass: 191.14327857
• Monoisotopic Mass: 191.00415558
• SMILES: [nH]1c(=O)[13c]([13c]([nH]c1=S)N)[15N+](=O)[O-]
• Canonical SMILES: [O-][15N+](=O)[13c]1[13c](N)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C4H4N4O3S/c5-2-1(8(10)11)3(9)7-4(12)6-2/h(H4,5,6,7,9,12)/i1+1,2+1,8+1
• InChIKey: PSGCAERCCYCCTM-ZVGCZHATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(^1^5N)nitro-2-sulfanylidene-1,2,3,4-tetrahydro(5,6-^1^3C₂)pyrimidin-4-one
• IUPAC Traditional name: 6-amino-5-(^1^5N)nitro-2-sulfanylidene-1,3-dihydro(5,6-^1^3C₂)pyrimidin-4-one
• Synonyms: 6-Amino-2,3-dihydro-5-nitro-2-thioxo-4(1H)-pyrimidinone-13C2,15N; 6-Amino-5-nitro-2-thio-uracil-13C2,15N

Database IDs

• PubChem SID: 162254484
• PubChem CID: 71313324

CALCULATED PROPERTIES

• Acid pKa: 7.3712974
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.71137595
• LogD (pH = 7.4): -1.0159986
• Log P: -0.7056325
• Molar Refractivity: 53.1899 cm^3
• Polarizability: 16.140366 Å^3
• Polar Surface Area: 112.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Sodium Hydroxide
• Apperance: Red Solid

DETAILS

Toronto Research Chemicals - A618467

Labelled Hypoxanthine intermediate.