[(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid

C26H40ClN4O9P — CID 166786452

About [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid

[(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid (PubChem CID 166786452) has the molecular formula C26H40ClN4O9P and a molecular weight of 619.05 g/mol. Its IUPAC name is [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid
• PubChem CID: 166786452
• Molecular Formula: C26H40ClN4O9P
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.22
• IUPAC Name: [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid
• SMILES: COCCOCC(C)(C)C(=O)OCOP(=O)(O)COC[C@@H]1CC[C@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C26H40ClN4O9P/c1-26(2,15-36-13-12-35-3)24(32)38-16-39-41(33,34)17-37-14-19-8-9-21(40-19)31-11-10-20-22(28-18-6-4-5-7-18)29-25(27)30-23(20)31/h10-11,18-19,21H,4-9,12-17H2,1-3H3,(H,33,34)(H,28,29,30)/t19-,21+/m0/s1
• InChIKey: CMCJXXJSIAGVCX-PZJWPPBQSA-N
• XLogP: 4.48
• TPSA: 152.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid?

The IUPAC name of [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid (CID 166786452) is [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid.

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

The canonical SMILES for [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid is COCCOCC(C)(C)C(=O)OCOP(=O)(O)COC[C@@H]1CC[C@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)O1.

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

The InChIKey is CMCJXXJSIAGVCX-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H40ClN4O9P/c1-26(2,15-36-13-12-35-3)24(32)38-16-39-41(33,34)17-37-14-19-8-9-21(40-19)31-11-10-20-22(28-18-6-4-5-7-18)29-25(27)30-23(20)31/h10-11,18-19,21H,4-9,12-17H2,1-3H3,(H,33,34)(H,28,29,30)/t19-,21+/m0/s1.

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

[(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid has a molecular weight of 619.05 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid is sourced from PubChem (CID 166786452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).