[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate

C22H21N5O6 — CID 166531466

About [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate

[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate (PubChem CID 166531466) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate
• PubChem CID: 166531466
• Molecular Formula: C22H21N5O6
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.15
• IUPAC Name: [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate
• SMILES: CC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H21N5O6/c1-13(28)31-10-16-19(32-18(29)9-14-5-3-2-4-6-14)20(30)22(11-23,33-16)17-8-7-15-21(24)25-12-26-27(15)17/h2-8,12,16,19-20,30H,9-10H2,1H3,(H2,24,25,26)/t16-,19-,20-,22+/m1/s1
• InChIKey: LIOZVTYSNNQYPM-ZEFBCVDJSA-N
• XLogP: 0.51
• TPSA: 162.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate?

The IUPAC name of [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate (CID 166531466) is [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate?

The canonical SMILES for [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate is CC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)Cc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate?

The InChIKey is LIOZVTYSNNQYPM-ZEFBCVDJSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-13(28)31-10-16-19(32-18(29)9-14-5-3-2-4-6-14)20(30)22(11-23,33-16)17-8-7-15-21(24)25-12-26-27(15)17/h2-8,12,16,19-20,30H,9-10H2,1H3,(H2,24,25,26)/t16-,19-,20-,22+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate?

[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate has a molecular weight of 451.44 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate is sourced from PubChem (CID 166531466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).