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

C9H15FN3O14P3 — CID 10767737

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

[[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10767737) has the molecular formula C9H15FN3O14P3 and a molecular weight of 501.15 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10767737
• Molecular Formula: C9H15FN3O14P3
• Molecular Weight: 501.15 g/mol
• Exact Mass: 500.98
• IUPAC Name: [[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-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)cc1F
• InChI: InChI=1S/C9H15FN3O14P3/c10-3-1-13(12-5(3)8(11)16)9-7(15)6(14)4(25-9)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4,6-7,9,14-15H,2H2,(H2,11,16)(H,20,21)(H,22,23)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1
• InChIKey: BZUNZGBPANOWED-FJGDRVTGSA-N
• XLogP: -1.92
• TPSA: 270.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	501.15
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10767737) is [[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-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-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-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)cc1F.

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

The InChIKey is BZUNZGBPANOWED-FJGDRVTGSA-N. The full InChI is InChI=1S/C9H15FN3O14P3/c10-3-1-13(12-5(3)8(11)16)9-7(15)6(14)4(25-9)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4,6-7,9,14-15H,2H2,(H2,11,16)(H,20,21)(H,22,23)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 501.15 g/mol, XLogP of -1.92, 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-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10767737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).