8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one

C16H24N4OS — CID 10471265

IUPAC8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=S
InChIInChI=1S/C16H24N4OS/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyZRVSACYKNPKHRS-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.73
Rot. Bonds5

About 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one

8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one (PubChem CID 10471265) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one
PubChem CID10471265
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=S
InChIInChI=1S/C16H24N4OS/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyZRVSACYKNPKHRS-UHFFFAOYSA-N
XLogP3.73
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one (CID 10471265) is 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one is CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=S.
What is the InChIKey of 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one?
The InChIKey is ZRVSACYKNPKHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one?
8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one has a molecular weight of 320.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-1,3-dipropyl-2-sulfanylidene-7H-purin-6-one is sourced from PubChem (CID 10471265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).