7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one

C10H12N4OS2 — CID 137278953

IUPAC7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one
SMILESC=CCSc1nc2nc(SC)n(C)c2c(=O)[nH]1
InChIInChI=1S/C10H12N4OS2/c1-4-5-17-9-11-7-6(8(15)13-9)14(2)10(12-7)16-3/h4H,1,5H2,2-3H3,(H,11,13,15)
InChIKeySJWXFHFWCUSXFM-UHFFFAOYSA-N
MW268.37 g/mol
LogP1.66
Rot. Bonds4

About 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one

7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one (PubChem CID 137278953) has the molecular formula C10H12N4OS2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one
PubChem CID137278953
Molecular FormulaC10H12N4OS2
Molecular Weight268.37 g/mol
Exact Mass268.05
IUPAC Name7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one
SMILESC=CCSc1nc2nc(SC)n(C)c2c(=O)[nH]1
InChIInChI=1S/C10H12N4OS2/c1-4-5-17-9-11-7-6(8(15)13-9)14(2)10(12-7)16-3/h4H,1,5H2,2-3H3,(H,11,13,15)
InChIKeySJWXFHFWCUSXFM-UHFFFAOYSA-N
XLogP1.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one?
The IUPAC name of 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one (CID 137278953) is 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one.
What is the SMILES notation for 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one?
The canonical SMILES for 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one is C=CCSc1nc2nc(SC)n(C)c2c(=O)[nH]1.
What is the InChIKey of 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one?
The InChIKey is SJWXFHFWCUSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS2/c1-4-5-17-9-11-7-6(8(15)13-9)14(2)10(12-7)16-3/h4H,1,5H2,2-3H3,(H,11,13,15).
What are the key properties of 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one?
7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one has a molecular weight of 268.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-methylsulfanyl-2-prop-2-enylsulfanyl-1H-purin-6-one is sourced from PubChem (CID 137278953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).