6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione

C24H26ClN4O4S+ — CID 123868052

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4nc[nH]c4c[nH+]3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-26-12-17-21(29-23)28-13-27-17/h6-7,10,12-13,15,20H,2-5,8-9,11H2,1H3,(H,26,27,28,29)/p+1
InChIKeyYYCCVZAYSNILCO-UHFFFAOYSA-O
MW502.02 g/mol
LogP3.97
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione (PubChem CID 123868052) has the molecular formula C24H26ClN4O4S+ and a molecular weight of 502.02 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione
PubChem CID123868052
Molecular FormulaC24H26ClN4O4S+
Molecular Weight502.02 g/mol
Exact Mass501.14
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4nc[nH]c4c[nH+]3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-26-12-17-21(29-23)28-13-27-17/h6-7,10,12-13,15,20H,2-5,8-9,11H2,1H3,(H,26,27,28,29)/p+1
InChIKeyYYCCVZAYSNILCO-UHFFFAOYSA-O
XLogP3.97
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione (CID 123868052) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4nc[nH]c4c[nH+]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione?
The InChIKey is YYCCVZAYSNILCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-26-12-17-21(29-23)28-13-27-17/h6-7,10,12-13,15,20H,2-5,8-9,11H2,1H3,(H,26,27,28,29)/p+1.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione has a molecular weight of 502.02 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-1-ium-2-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 123868052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).