8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine

C12H8ClN5O2S — CID 69235446

IUPAC8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(Sc3cc4c(cc3Cl)OCO4)[nH]c12
InChIInChI=1S/C12H8ClN5O2S/c13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h1-3H,4H2,(H3,14,15,16,17,18)
InChIKeyZCYREYVXSVQXBA-UHFFFAOYSA-N
MW321.75 g/mol
LogP2.47
Rot. Bonds2

About 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine

8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine (PubChem CID 69235446) has the molecular formula C12H8ClN5O2S and a molecular weight of 321.75 g/mol. Its IUPAC name is 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
PubChem CID69235446
Molecular FormulaC12H8ClN5O2S
Molecular Weight321.75 g/mol
Exact Mass321.01
IUPAC Name8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
SMILESNc1ncnc2nc(Sc3cc4c(cc3Cl)OCO4)[nH]c12
InChIInChI=1S/C12H8ClN5O2S/c13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h1-3H,4H2,(H3,14,15,16,17,18)
InChIKeyZCYREYVXSVQXBA-UHFFFAOYSA-N
XLogP2.47
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
The IUPAC name of 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine (CID 69235446) is 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine.
What is the SMILES notation for 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
The canonical SMILES for 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine is Nc1ncnc2nc(Sc3cc4c(cc3Cl)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
The InChIKey is ZCYREYVXSVQXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2S/c13-5-1-6-7(20-4-19-6)2-8(5)21-12-17-9-10(14)15-3-16-11(9)18-12/h1-3H,4H2,(H3,14,15,16,17,18).
What are the key properties of 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine?
8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine has a molecular weight of 321.75 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine is sourced from PubChem (CID 69235446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).