1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C13H13N5OS2 — CID 3034548

IUPAC1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCc3ccncc3)nc2n(C)c1=O
InChIInChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyHSSOACXLVAMCIS-UHFFFAOYSA-N
MW319.42 g/mol
LogP2.02
Rot. Bonds3

About 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034548) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
PubChem CID3034548
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC Name1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCc3ccncc3)nc2n(C)c1=O
InChIInChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyHSSOACXLVAMCIS-UHFFFAOYSA-N
XLogP2.02
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
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 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 3034548) is 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCc3ccncc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The InChIKey is HSSOACXLVAMCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-3-5-14-6-4-8/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one has a molecular weight of 319.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).