[(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H22N5O8P — CID 146473027

About [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146473027) has the molecular formula C17H22N5O8P and a molecular weight of 455.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• PubChem CID: 146473027
• Molecular Formula: C17H22N5O8P
• Molecular Weight: 455.36 g/mol
• Exact Mass: 455.12
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
• SMILES: N#Cc1nc(N2CCOCC2)c2ccn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C17H22N5O8P/c18-7-12-19-15(21-3-5-28-6-4-21)10-1-2-22(16(10)20-12)17-14(24)13(23)11(30-17)8-29-9-31(25,26)27/h1-2,11,13-14,17,23-24H,3-6,8-9H2,(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
• InChIKey: MWKHYBWLVDIUME-LSCFUAHRSA-N
• XLogP: -1.09
• TPSA: 183.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.36
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146473027) is [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is N#Cc1nc(N2CCOCC2)c2ccn([C@@H]3O[C@H](COCP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

The InChIKey is MWKHYBWLVDIUME-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H22N5O8P/c18-7-12-19-15(21-3-5-28-6-4-21)10-1-2-22(16(10)20-12)17-14(24)13(23)11(30-17)8-29-9-31(25,26)27/h1-2,11,13-14,17,23-24H,3-6,8-9H2,(H2,25,26,27)/t11-,13-,14-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?

[(2R,3S,4R,5R)-5-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 455.36 g/mol, XLogP of -1.09, 6 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-(2-cyano-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146473027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).