2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione

C13H9BrClN5O2S — CID 162767133

IUPAC2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H9BrClN5O2S/c14-6-2-8-7(21-4-22-8)1-5(6)3-20-11-9(17-13(20)23)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,23)(H2,16,18,19)
InChIKeyWEPLDMSTKLFJNO-UHFFFAOYSA-N
MW414.67 g/mol
LogP3.26
Rot. Bonds2

About 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione

2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione (PubChem CID 162767133) has the molecular formula C13H9BrClN5O2S and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione.

Molecular Properties

Compound Name2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione
PubChem CID162767133
Molecular FormulaC13H9BrClN5O2S
Molecular Weight414.67 g/mol
Exact Mass412.93
IUPAC Name2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione
SMILESNc1nc(Cl)c2[nH]c(=S)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H9BrClN5O2S/c14-6-2-8-7(21-4-22-8)1-5(6)3-20-11-9(17-13(20)23)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,23)(H2,16,18,19)
InChIKeyWEPLDMSTKLFJNO-UHFFFAOYSA-N
XLogP3.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.67
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione?
The IUPAC name of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione (CID 162767133) is 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione.
What is the SMILES notation for 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione?
The canonical SMILES for 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione is Nc1nc(Cl)c2[nH]c(=S)n(Cc3cc4c(cc3Br)OCO4)c2n1.
What is the InChIKey of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione?
The InChIKey is WEPLDMSTKLFJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5O2S/c14-6-2-8-7(21-4-22-8)1-5(6)3-20-11-9(17-13(20)23)10(15)18-12(16)19-11/h1-2H,3-4H2,(H,17,23)(H2,16,18,19).
What are the key properties of 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione?
2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione has a molecular weight of 414.67 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione is sourced from PubChem (CID 162767133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).