2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one

C9H11N5OS — CID 135455366

IUPAC2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
SMILESO=c1[nH]c(N2CCCC2)nc2[nH]c(=S)[nH]c12
InChIInChI=1S/C9H11N5OS/c15-7-5-6(12-9(16)10-5)11-8(13-7)14-3-1-2-4-14/h1-4H2,(H3,10,11,12,13,15,16)
InChIKeyQOGRPUYWTQBXAH-UHFFFAOYSA-N
MW237.29 g/mol
LogP0.91
Rot. Bonds1

About 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one

2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one (PubChem CID 135455366) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
PubChem CID135455366
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
SMILESO=c1[nH]c(N2CCCC2)nc2[nH]c(=S)[nH]c12
InChIInChI=1S/C9H11N5OS/c15-7-5-6(12-9(16)10-5)11-8(13-7)14-3-1-2-4-14/h1-4H2,(H3,10,11,12,13,15,16)
InChIKeyQOGRPUYWTQBXAH-UHFFFAOYSA-N
XLogP0.91
TPSA80.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
The IUPAC name of 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one (CID 135455366) is 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
The canonical SMILES for 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one is O=c1[nH]c(N2CCCC2)nc2[nH]c(=S)[nH]c12.
What is the InChIKey of 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
The InChIKey is QOGRPUYWTQBXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c15-7-5-6(12-9(16)10-5)11-8(13-7)14-3-1-2-4-14/h1-4H2,(H3,10,11,12,13,15,16).
What are the key properties of 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one?
2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one has a molecular weight of 237.29 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-8-sulfanylidene-7,9-dihydro-1H-purin-6-one is sourced from PubChem (CID 135455366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).