1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C13H19N5OS2 — CID 3034554

IUPAC1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCN3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)
InChIKeyKLAIFKHPSDRWRR-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.52
Rot. Bonds4

About 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034554) has the molecular formula C13H19N5OS2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
PubChem CID3034554
Molecular FormulaC13H19N5OS2
Molecular Weight325.46 g/mol
Exact Mass325.10
IUPAC Name1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCN3CCCC3)nc2n(C)c1=O
InChIInChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)
InChIKeyKLAIFKHPSDRWRR-UHFFFAOYSA-N
XLogP1.52
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.52
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-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 3034554) is 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCCN3CCCC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The InChIKey is KLAIFKHPSDRWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one has a molecular weight of 325.46 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).