2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C35H42N7O9P — CID 168915123

About 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 168915123) has the molecular formula C35H42N7O9P and a molecular weight of 735.74 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 168915123
• Molecular Formula: C35H42N7O9P
• Molecular Weight: 735.74 g/mol
• Exact Mass: 735.28
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)[C@H](N)c2ccccc2)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C35H42N7O9P/c1-4-23(5-2)18-47-33(44)22(3)41-52(46,51-25-14-10-7-11-15-25)48-19-27-30(43)31(49-34(45)29(37)24-12-8-6-9-13-24)35(20-36,50-27)28-17-16-26-32(38)39-21-40-42(26)28/h6-17,21-23,27,29-31,43H,4-5,18-19,37H2,1-3H3,(H,41,46)(H2,38,39,40)/t22-,27+,29+,30+,31+,35-,52?/m0/s1
• InChIKey: AWIVCNAHYSJPFG-BAQVEOLESA-N
• XLogP: 3.56
• TPSA: 235.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.74
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 168915123) is 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)[C@H](N)c2ccccc2)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AWIVCNAHYSJPFG-BAQVEOLESA-N. The full InChI is InChI=1S/C35H42N7O9P/c1-4-23(5-2)18-47-33(44)22(3)41-52(46,51-25-14-10-7-11-15-25)48-19-27-30(43)31(49-34(45)29(37)24-12-8-6-9-13-24)35(20-36,50-27)28-17-16-26-32(38)39-21-40-42(26)28/h6-17,21-23,27,29-31,43H,4-5,18-19,37H2,1-3H3,(H,41,46)(H2,38,39,40)/t22-,27+,29+,30+,31+,35-,52?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 735.74 g/mol, XLogP of 3.56, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168915123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).