8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine

• ChemBase ID: 5510
• Molecular Formular: C18H21BrN6O2S
• Molecular Mass: 465.36734
• Monoisotopic Mass: 464.06300694
• SMILES: CC(C)NCCCn1c2ncnc(N)c2nc1Sc1cc2OCOc2cc1Br
• Canonical SMILES: CC(NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)C
• InChI: InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
• InChIKey: MWGWLDJLENCVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine
• IUPAC Traditional name: 8-[(6-bromo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
• Synonyms: 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE

Database IDs

• PubChem SID: 99444348; 160968938
• PubChem CID: 6914564

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.395761
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.086673975
• LogD (pH = 7.4): 0.53500336
• Log P: 3.4265883
• Molar Refractivity: 113.8003 cm^3
• Polarizability: 43.75097 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.49
• LOG S: -4.02
• Solubility (Water): 4.43e-02 g/l

DETAILS

DrugBank - DB07877

Drug information: experimental