[[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H20N3O14P3 — CID 24754990

About [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 24754990) has the molecular formula C17H20N3O14P3 and a molecular weight of 583.28 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 24754990
• Molecular Formula: C17H20N3O14P3
• Molecular Weight: 583.28 g/mol
• Exact Mass: 583.02
• IUPAC Name: [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC(=O)c1nn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1
• InChI: InChI=1S/C17H20N3O14P3/c18-16(23)13-11(7-6-10-4-2-1-3-5-10)8-20(19-13)17-15(22)14(21)12(32-17)9-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,8,12,14-15,17,21-22H,9H2,(H2,18,23)(H,27,28)(H,29,30)(H2,24,25,26)/t12-,14-,15-,17-/m1/s1
• InChIKey: MADUSWVJGXDFAO-DNNBLBMLSA-N
• XLogP: -0.66
• TPSA: 270.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.28
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 24754990) is [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)c1nn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1C#Cc1ccccc1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MADUSWVJGXDFAO-DNNBLBMLSA-N. The full InChI is InChI=1S/C17H20N3O14P3/c18-16(23)13-11(7-6-10-4-2-1-3-5-10)8-20(19-13)17-15(22)14(21)12(32-17)9-31-36(27,28)34-37(29,30)33-35(24,25)26/h1-5,8,12,14-15,17,21-22H,9H2,(H2,18,23)(H,27,28)(H,29,30)(H2,24,25,26)/t12-,14-,15-,17-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 583.28 g/mol, XLogP of -0.66, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[3-carbamoyl-4-(2-phenylethynyl)pyrazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 24754990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).