6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione

C24H27ClN4O5S — CID 136629743

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione (PubChem CID 136629743) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 136629743
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(SC3Nc4nc[nH]c(=O)c4N3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C24H27ClN4O5S/c1-33-17-7-6-13(10-15(17)25)8-9-24(14-4-2-3-5-14)11-16(30)19(22(32)34-24)35-23-28-18-20(29-23)26-12-27-21(18)31/h6-7,10,12,14,19,23,28H,2-5,8-9,11H2,1H3,(H2,26,27,29,31)
• InChIKey: AXFGLHQBTCPBRJ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 122.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione (CID 136629743) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(SC3Nc4nc[nH]c(=O)c4N3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione?

The InChIKey is AXFGLHQBTCPBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c1-33-17-7-6-13(10-15(17)25)8-9-24(14-4-2-3-5-14)11-16(30)19(22(32)34-24)35-23-28-18-20(29-23)26-12-27-21(18)31/h6-7,10,12,14,19,23,28H,2-5,8-9,11H2,1H3,(H2,26,27,29,31).

What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione?

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 519.02 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-oxo-1,7,8,9-tetrahydropurin-8-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 136629743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).