[(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

C22H34ClN4O8P — CID 166786669

About [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid

[(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (PubChem CID 166786669) has the molecular formula C22H34ClN4O8P and a molecular weight of 548.96 g/mol. Its IUPAC name is [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• PubChem CID: 166786669
• Molecular Formula: C22H34ClN4O8P
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.18
• IUPAC Name: [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
• SMILES: CCCCCNc1nc(Cl)nc2c1ccn2[C@H]1CC[C@@H](COCP(=O)(O)OCOC(=O)OC(C)C)O1
• InChI: InChI=1S/C22H34ClN4O8P/c1-4-5-6-10-24-19-17-9-11-27(20(17)26-21(23)25-19)18-8-7-16(35-18)12-31-14-36(29,30)33-13-32-22(28)34-15(2)3/h9,11,15-16,18H,4-8,10,12-14H2,1-3H3,(H,29,30)(H,24,25,26)/t16-,18+/m0/s1
• InChIKey: CJZGKRUQYVIVDJ-FUHWJXTLSA-N
• XLogP: 5.06
• TPSA: 143.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The IUPAC name of [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid (CID 166786669) is [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid.

What is the SMILES notation for [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The canonical SMILES for [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is CCCCCNc1nc(Cl)nc2c1ccn2[C@H]1CC[C@@H](COCP(=O)(O)OCOC(=O)OC(C)C)O1.

What is the InChIKey of [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

The InChIKey is CJZGKRUQYVIVDJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H34ClN4O8P/c1-4-5-6-10-24-19-17-9-11-27(20(17)26-21(23)25-19)18-8-7-16(35-18)12-31-14-36(29,30)33-13-32-22(28)34-15(2)3/h9,11,15-16,18H,4-8,10,12-14H2,1-3H3,(H,29,30)(H,24,25,26)/t16-,18+/m0/s1.

What are the key properties of [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid?

[(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid has a molecular weight of 548.96 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[2-chloro-4-(pentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid is sourced from PubChem (CID 166786669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).