6-methyl-9-sulfanylpurine

C6H6N4S — CID 57296795

IUPAC6-methyl-9-sulfanylpurine
SMILESCc1ncnc2c1ncn2S
InChIInChI=1S/C6H6N4S/c1-4-5-6(8-2-7-4)10(11)3-9-5/h2-3,11H,1H3
InChIKeyIXCOAFDLIOAKLQ-UHFFFAOYSA-N
MW166.21 g/mol
LogP0.83
Rot. Bonds

About 6-methyl-9-sulfanylpurine

6-methyl-9-sulfanylpurine (PubChem CID 57296795) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 6-methyl-9-sulfanylpurine.

Molecular Properties

Compound Name6-methyl-9-sulfanylpurine
PubChem CID57296795
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name6-methyl-9-sulfanylpurine
SMILESCc1ncnc2c1ncn2S
InChIInChI=1S/C6H6N4S/c1-4-5-6(8-2-7-4)10(11)3-9-5/h2-3,11H,1H3
InChIKeyIXCOAFDLIOAKLQ-UHFFFAOYSA-N
XLogP0.83
TPSA43.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-sulfanylpurine?
The IUPAC name of 6-methyl-9-sulfanylpurine (CID 57296795) is 6-methyl-9-sulfanylpurine.
What is the SMILES notation for 6-methyl-9-sulfanylpurine?
The canonical SMILES for 6-methyl-9-sulfanylpurine is Cc1ncnc2c1ncn2S.
What is the InChIKey of 6-methyl-9-sulfanylpurine?
The InChIKey is IXCOAFDLIOAKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-4-5-6(8-2-7-4)10(11)3-9-5/h2-3,11H,1H3.
What are the key properties of 6-methyl-9-sulfanylpurine?
6-methyl-9-sulfanylpurine has a molecular weight of 166.21 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-sulfanylpurine is sourced from PubChem (CID 57296795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).