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

C26H40ClN4O11P — CID 146472965

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

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid (PubChem CID 146472965) has the molecular formula C26H40ClN4O11P and a molecular weight of 651.05 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid
• PubChem CID: 146472965
• Molecular Formula: C26H40ClN4O11P
• Molecular Weight: 651.05 g/mol
• Exact Mass: 650.21
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid
• SMILES: COCCOCC(C)(C)C(=O)OCOP(=O)(O)COC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C26H40ClN4O11P/c1-26(2,13-38-11-10-37-3)24(34)40-14-41-43(35,36)15-39-12-18-19(32)20(33)23(42-18)31-9-8-17-21(28-16-6-4-5-7-16)29-25(27)30-22(17)31/h8-9,16,18-20,23,32-33H,4-7,10-15H2,1-3H3,(H,35,36)(H,28,29,30)/t18-,19-,20-,23-/m1/s1
• InChIKey: BALCQESPZPJWEI-GLHSZLCASA-N
• XLogP: 2.42
• TPSA: 192.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.05
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid (CID 146472965) is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid.

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

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

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

The InChIKey is BALCQESPZPJWEI-GLHSZLCASA-N. The full InChI is InChI=1S/C26H40ClN4O11P/c1-26(2,13-38-11-10-37-3)24(34)40-14-41-43(35,36)15-39-12-18-19(32)20(33)23(42-18)31-9-8-17-21(28-16-6-4-5-7-16)29-25(27)30-22(17)31/h8-9,16,18-20,23,32-33H,4-7,10-15H2,1-3H3,(H,35,36)(H,28,29,30)/t18-,19-,20-,23-/m1/s1.

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

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid has a molecular weight of 651.05 g/mol, XLogP of 2.42, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[[3-(2-methoxyethoxy)-2,2-dimethylpropanoyl]oxymethoxy]phosphinic acid is sourced from PubChem (CID 146472965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).