[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

C18H27N4O8P — CID 166784047

About [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (PubChem CID 166784047) has the molecular formula C18H27N4O8P and a molecular weight of 458.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• PubChem CID: 166784047
• Molecular Formula: C18H27N4O8P
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.16
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• SMILES: COc1nc(NC2CCCC2)c2ccn([C@@H]3O[C@H](COOP(C)(=O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C18H27N4O8P/c1-27-18-20-15(19-10-5-3-4-6-10)11-7-8-22(16(11)21-18)17-14(24)13(23)12(29-17)9-28-30-31(2,25)26/h7-8,10,12-14,17,23-24H,3-6,9H2,1-2H3,(H,25,26)(H,19,20,21)/t12-,13-,14-,17-/m1/s1
• InChIKey: UAIHWSQEXKKYQD-VMUDFCTBSA-N
• XLogP: 1.18
• TPSA: 157.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (CID 166784047) is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is COc1nc(NC2CCCC2)c2ccn([C@@H]3O[C@H](COOP(C)(=O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The InChIKey is UAIHWSQEXKKYQD-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H27N4O8P/c1-27-18-20-15(19-10-5-3-4-6-10)11-7-8-22(16(11)21-18)17-14(24)13(23)12(29-17)9-28-30-31(2,25)26/h7-8,10,12-14,17,23-24H,3-6,9H2,1-2H3,(H,25,26)(H,19,20,21)/t12-,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid has a molecular weight of 458.41 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-methoxypyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is sourced from PubChem (CID 166784047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).