[(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate

C23H24N4O8 — CID 167258698

About [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate

[(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate (PubChem CID 167258698) has the molecular formula C23H24N4O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

• Compound Name: [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate
• PubChem CID: 167258698
• Molecular Formula: C23H24N4O8
• Molecular Weight: 484.47 g/mol
• Exact Mass: 484.16
• IUPAC Name: [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate
• SMILES: CC(=O)OCOC(=O)Nc1ncnn2c([C@@H]3O[C@H](COC(=O)Cc4ccccc4)C[C@H]3O)ccc12
• InChI: InChI=1S/C23H24N4O8/c1-14(28)33-13-34-23(31)26-22-18-8-7-17(27(18)25-12-24-22)21-19(29)10-16(35-21)11-32-20(30)9-15-5-3-2-4-6-15/h2-8,12,16,19,21,29H,9-11,13H2,1H3,(H,24,25,26,31)/t16-,19+,21-/m0/s1
• InChIKey: ZKZGEEQJUNVFOR-SCWSEQNSSA-N
• XLogP: 1.78
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate?

The IUPAC name of [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate (CID 167258698) is [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate.

What is the SMILES notation for [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate?

The canonical SMILES for [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate is CC(=O)OCOC(=O)Nc1ncnn2c([C@@H]3O[C@H](COC(=O)Cc4ccccc4)C[C@H]3O)ccc12.

What is the InChIKey of [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate?

The InChIKey is ZKZGEEQJUNVFOR-SCWSEQNSSA-N. The full InChI is InChI=1S/C23H24N4O8/c1-14(28)33-13-34-23(31)26-22-18-8-7-17(27(18)25-12-24-22)21-19(29)10-16(35-21)11-32-20(30)9-15-5-3-2-4-6-15/h2-8,12,16,19,21,29H,9-11,13H2,1H3,(H,24,25,26,31)/t16-,19+,21-/m0/s1.

What are the key properties of [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate?

[(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 484.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 167258698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).