sodium (1,9-dimethyl-6-oxo-6,9-dihydro-1H-purin-2-yl)sulfanide hydrochloride

• ChemBase ID: 189340
• Molecular Formular: C7H8ClN4NaOS
• Molecular Mass: 254.67239
• Monoisotopic Mass: 254.00050386
• SMILES: n1c2c(c(=O)n(c1[S-])C)ncn2C.Cl.[Na+]
• Canonical SMILES: [S-]c1nc2n(C)cnc2c(=O)n1C.[Na+].Cl
• InChI: InChI=1S/C7H8N4OS.ClH.Na/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12;;/h3H,1-2H3,(H,9,13);1H;/q;;+1/p-1
• InChIKey: BDTGLEBXEAIBAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1,9-dimethyl-6-oxo-6,9-dihydro-1H-purin-2-yl)sulfanide hydrochloride
• IUPAC Traditional name: sodium (1,9-dimethyl-6-oxopurin-2-yl)sulfanide hydrochloride

Database IDs

• PubChem SID: 164245250
• PubChem CID: 52993649

CALCULATED PROPERTIES

• Acid pKa: 6.284059
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50329864
• LogD (pH = 7.4): -0.2958978
• Log P: 0.5643754
• Molar Refractivity: 53.0299 cm^3
• Polarizability: 18.804817 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+, HCl
• Classification: Derivatives & analogs of Natural Compounds