8-N-[2-(carbamimidoylsulfanyl)ethyl]-9H-purine-6,8-diamine

• ChemBase ID: 184376
• Molecular Formular: C8H12N8S
• Molecular Mass: 252.29948
• Monoisotopic Mass: 252.09056342
• SMILES: [nH]1c2c(nc1NCCSC(=N)N)c(ncn2)N
• Canonical SMILES: NC(=N)SCCNc1nc2c([nH]1)ncnc2N
• InChI: InChI=1S/C8H12N8S/c9-5-4-6(14-3-13-5)16-8(15-4)12-1-2-17-7(10)11/h3H,1-2H2,(H3,10,11)(H4,9,12,13,14,15,16)
• InChIKey: CRCKRJPZGIYCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-N-[2-(carbamimidoylsulfanyl)ethyl]-9H-purine-6,8-diamine
• IUPAC Traditional name: 8-N-[2-(carbamimidoylsulfanyl)ethyl]-9H-purine-6,8-diamine

Database IDs

• PubChem SID: 164240286
• PubChem CID: 1779199

CALCULATED PROPERTIES

• Acid pKa: 10.904219
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.9029427
• LogD (pH = 7.4): -2.739604
• Log P: -0.9443746
• Molar Refractivity: 79.4799 cm^3
• Polarizability: 24.992386 Å^3
• Polar Surface Area: 142.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds