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

C22H32ClN4O9P — CID 146472804

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

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphinic acid (PubChem CID 146472804) has the molecular formula C22H32ClN4O9P and a molecular weight of 562.94 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-(2-methylpropanoyloxymethoxy)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-(2-methylpropanoyloxymethoxy)phosphinic acid
• PubChem CID: 146472804
• Molecular Formula: C22H32ClN4O9P
• Molecular Weight: 562.94 g/mol
• Exact Mass: 562.16
• IUPAC Name: [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphinic acid
• SMILES: CC(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/C22H32ClN4O9P/c1-12(2)21(30)34-10-35-37(31,32)11-33-9-15-16(28)17(29)20(36-15)27-8-7-14-18(24-13-5-3-4-6-13)25-22(23)26-19(14)27/h7-8,12-13,15-17,20,28-29H,3-6,9-11H2,1-2H3,(H,31,32)(H,24,25,26)/t15-,16-,17-,20-/m1/s1
• InChIKey: BHHXUFDLVOWYGG-WOCWXWTJSA-N
• XLogP: 2.39
• TPSA: 174.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.94
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
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 [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)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-(2-methylpropanoyloxymethoxy)phosphinic acid (CID 146472804) is [(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)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-(2-methylpropanoyloxymethoxy)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-(2-methylpropanoyloxymethoxy)phosphinic acid is CC(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-(2-methylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is BHHXUFDLVOWYGG-WOCWXWTJSA-N. The full InChI is InChI=1S/C22H32ClN4O9P/c1-12(2)21(30)34-10-35-37(31,32)11-33-9-15-16(28)17(29)20(36-15)27-8-7-14-18(24-13-5-3-4-6-13)25-22(23)26-19(14)27/h7-8,12-13,15-17,20,28-29H,3-6,9-11H2,1-2H3,(H,31,32)(H,24,25,26)/t15-,16-,17-,20-/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-(2-methylpropanoyloxymethoxy)phosphinic acid?

[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 562.94 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-(2-methylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 146472804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).