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

C15H21N4O14P3 — CID 101080501

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

[[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 101080501) has the molecular formula C15H21N4O14P3 and a molecular weight of 574.27 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 101080501
• Molecular Formula: C15H21N4O14P3
• Molecular Weight: 574.27 g/mol
• Exact Mass: 574.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(NCc1ccccc1)c1ncn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C15H21N4O14P3/c20-11-10(7-30-35(26,27)33-36(28,29)32-34(23,24)25)31-15(12(11)21)19-8-17-13(18-19)14(22)16-6-9-4-2-1-3-5-9/h1-5,8,10-12,15,20-21H,6-7H2,(H,16,22)(H,26,27)(H,28,29)(H2,23,24,25)/t10-,11-,12-,15-/m1/s1
• InChIKey: XQWZFBHUBIPJML-RTWAVKEYSA-N
• XLogP: -0.83
• TPSA: 269.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.27
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 101080501) is [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(NCc1ccccc1)c1ncn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)n1.

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

The InChIKey is XQWZFBHUBIPJML-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H21N4O14P3/c20-11-10(7-30-35(26,27)33-36(28,29)32-34(23,24)25)31-15(12(11)21)19-8-17-13(18-19)14(22)16-6-9-4-2-1-3-5-9/h1-5,8,10-12,15,20-21H,6-7H2,(H,16,22)(H,26,27)(H,28,29)(H2,23,24,25)/t10-,11-,12-,15-/m1/s1.

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

[[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 574.27 g/mol, XLogP of -0.83, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[3-(benzylcarbamoyl)-1,2,4-triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 101080501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).