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

• ChemBase ID: 313208
• Molecular Formular: C18H21IN6O2S
• Molecular Mass: 512.36781
• Monoisotopic Mass: 512.04914294
• SMILES: n1cnc2c(c1N)nc(n2CCCNC(C)C)Sc1cc2c(cc1I)OCO2
• Canonical SMILES: CC(NCCCn1c(Sc2cc3OCOc3cc2I)nc2c1ncnc2N)C
• InChI: InChI=1S/C18H21IN6O2S/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: SUPVGFZUWFMATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine
• IUPAC Traditional name: 8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
• Synonyms: NSC 750424; PU-H71

Database IDs

• CAS Number: 873436-91-0

CALCULATED PROPERTIES

• Acid pKa: 18.395838
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2480215
• LogD (pH = 7.4): 0.6952138
• Log P: 3.58678
• Molar Refractivity: 119.54 cm^3
• Polarizability: 46.075344 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: HSP

Product Information

• Salt Data: Free Base