[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid

C20H29ClN5O8P — CID 166644912

About [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid

[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid (PubChem CID 166644912) has the molecular formula C20H29ClN5O8P and a molecular weight of 533.91 g/mol. Its IUPAC name is [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
• PubChem CID: 166644912
• Molecular Formula: C20H29ClN5O8P
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.14
• IUPAC Name: [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
• SMILES: CCOC(=O)OCOP(=O)(O)COCC1CCC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C20H29ClN5O8P/c1-2-31-20(27)32-11-33-35(28,29)12-30-9-14-7-8-15(34-14)26-10-22-16-17(23-13-5-3-4-6-13)24-19(21)25-18(16)26/h10,13-15H,2-9,11-12H2,1H3,(H,28,29)(H,23,24,25)
• InChIKey: SFJHXFCCSKSVDV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid?

The IUPAC name of [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid (CID 166644912) is [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid.

What is the SMILES notation for [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid?

The canonical SMILES for [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid is CCOC(=O)OCOP(=O)(O)COCC1CCC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)O1.

What is the InChIKey of [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid?

The InChIKey is SFJHXFCCSKSVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN5O8P/c1-2-31-20(27)32-11-33-35(28,29)12-30-9-14-7-8-15(34-14)26-10-22-16-17(23-13-5-3-4-6-13)24-19(21)25-18(16)26/h10,13-15H,2-9,11-12H2,1H3,(H,28,29)(H,23,24,25).

What are the key properties of [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid?

[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 533.91 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 166644912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).