[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

C20H27N4O8P — CID 166783972

About [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (PubChem CID 166783972) has the molecular formula C20H27N4O8P and a molecular weight of 482.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[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-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• PubChem CID: 166783972
• Molecular Formula: C20H27N4O8P
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.16
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
• SMILES: CP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C#CCO)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H27N4O8P/c1-33(28,29)32-30-11-14-16(26)17(27)20(31-14)24-9-8-13-18(21-12-5-2-3-6-12)22-15(7-4-10-25)23-19(13)24/h8-9,12,14,16-17,20,25-27H,2-3,5-6,10-11H2,1H3,(H,28,29)(H,21,22,23)/t14-,16-,17-,20-/m1/s1
• InChIKey: HWHHSXAMJKKOCS-WVSUBDOOSA-N
• XLogP: 0.51
• TPSA: 168.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[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-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid (CID 166783972) is [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[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-(3-hydroxyprop-1-ynyl)pyrrolo[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-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is CP(=O)(O)OOC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(C#CCO)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

The InChIKey is HWHHSXAMJKKOCS-WVSUBDOOSA-N. The full InChI is InChI=1S/C20H27N4O8P/c1-33(28,29)32-30-11-14-16(26)17(27)20(31-14)24-9-8-13-18(21-12-5-2-3-6-12)22-15(7-4-10-25)23-19(13)24/h8-9,12,14,16-17,20,25-27H,2-3,5-6,10-11H2,1H3,(H,28,29)(H,21,22,23)/t14-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid?

[(2R,3S,4R,5R)-5-[4-(cyclopentylamino)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid has a molecular weight of 482.43 g/mol, XLogP of 0.51, 7 rotatable bonds, 5 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-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid is sourced from PubChem (CID 166783972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).