6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione

C25H27ClN4O6S — CID 135509855

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4nc[nH]c(=O)c4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H27ClN4O6S/c1-34-17-10-18(35-2)15(26)9-13(17)7-8-25(14-5-3-4-6-14)11-16(31)20(23(33)36-25)37-24-29-19-21(30-24)27-12-28-22(19)32/h9-10,12,14,20H,3-8,11H2,1-2H3,(H2,27,28,29,30,32)
InChIKeyWBTUHXZRWUMJSS-UHFFFAOYSA-N
MW547.03 g/mol
LogP3.86
Rot. Bonds8

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione (PubChem CID 135509855) has the molecular formula C25H27ClN4O6S and a molecular weight of 547.03 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione
PubChem CID135509855
Molecular FormulaC25H27ClN4O6S
Molecular Weight547.03 g/mol
Exact Mass546.13
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4nc[nH]c(=O)c4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H27ClN4O6S/c1-34-17-10-18(35-2)15(26)9-13(17)7-8-25(14-5-3-4-6-14)11-16(31)20(23(33)36-25)37-24-29-19-21(30-24)27-12-28-22(19)32/h9-10,12,14,20H,3-8,11H2,1-2H3,(H2,27,28,29,30,32)
InChIKeyWBTUHXZRWUMJSS-UHFFFAOYSA-N
XLogP3.86
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione (CID 135509855) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nc4nc[nH]c(=O)c4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is WBTUHXZRWUMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6S/c1-34-17-10-18(35-2)15(26)9-13(17)7-8-25(14-5-3-4-6-14)11-16(31)20(23(33)36-25)37-24-29-19-21(30-24)27-12-28-22(19)32/h9-10,12,14,20H,3-8,11H2,1-2H3,(H2,27,28,29,30,32).
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 547.03 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7-dihydropurin-8-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 135509855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).