pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

C22H29ClN4O6S — CID 74692693

About pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (PubChem CID 74692693) has the molecular formula C22H29ClN4O6S and a molecular weight of 513.02 g/mol. Its IUPAC name is pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
• PubChem CID: 74692693
• Molecular Formula: C22H29ClN4O6S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.15
• IUPAC Name: pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
• SMILES: CCCCCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C22H29ClN4O6S/c1-3-4-5-10-32-17(29)13-34-22-24-19-18(20(30)25-21(31)26(19)2)27(22)11-15(28)12-33-16-8-6-14(23)7-9-16/h6-9,15,18-19,28H,3-5,10-13H2,1-2H3,(H,25,30,31)
• InChIKey: QDKGAHZQUACQGS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 120.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?

The IUPAC name of pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (CID 74692693) is pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

What is the SMILES notation for pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?

The canonical SMILES for pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is CCCCCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Cl)cc1.

What is the InChIKey of pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?

The InChIKey is QDKGAHZQUACQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O6S/c1-3-4-5-10-32-17(29)13-34-22-24-19-18(20(30)25-21(31)26(19)2)27(22)11-15(28)12-33-16-8-6-14(23)7-9-16/h6-9,15,18-19,28H,3-5,10-13H2,1-2H3,(H,25,30,31).

What are the key properties of pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?

pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate has a molecular weight of 513.02 g/mol, XLogP of 2.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 74692693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).