9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione

C13H16N4OS — CID 106171658

IUPAC9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2CCC1=CCCC1
InChIInChI=1S/C13H16N4OS/c1-18-12-10-11(14-8-15-12)17(13(19)16-10)7-6-9-4-2-3-5-9/h4,8H,2-3,5-7H2,1H3,(H,16,19)
InChIKeyMCDDUXXLNGARKW-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.00
Rot. Bonds4

About 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione

9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione (PubChem CID 106171658) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione.

Molecular Properties

Compound Name9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
PubChem CID106171658
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
SMILESCOc1ncnc2c1[nH]c(=S)n2CCC1=CCCC1
InChIInChI=1S/C13H16N4OS/c1-18-12-10-11(14-8-15-12)17(13(19)16-10)7-6-9-4-2-3-5-9/h4,8H,2-3,5-7H2,1H3,(H,16,19)
InChIKeyMCDDUXXLNGARKW-UHFFFAOYSA-N
XLogP3.00
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
9-(2-ethoxypropyl)-6-methoxy-7H-purine-8-thione
CID 113477775
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
6-[2-(cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 106171693
9-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methoxy-7H-purine-8-thione
CID 106374810
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 106171626
6-methoxy-9-(2-methylpentan-2-yl)-7H-purine-8-thione
CID 113471841
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
6-methoxy-9-(7-oxabicyclo[2.2.1]heptan-2-yl)-7H-purine-8-thione
CID 80719424

Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione?
The IUPAC name of 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione (CID 106171658) is 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione.
What is the SMILES notation for 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione?
The canonical SMILES for 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione is COc1ncnc2c1[nH]c(=S)n2CCC1=CCCC1.
What is the InChIKey of 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione?
The InChIKey is MCDDUXXLNGARKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-18-12-10-11(14-8-15-12)17(13(19)16-10)7-6-9-4-2-3-5-9/h4,8H,2-3,5-7H2,1H3,(H,16,19).
What are the key properties of 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione?
9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione has a molecular weight of 276.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione is sourced from PubChem (CID 106171658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).