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

C28H37N6O7P — CID 166807232

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

2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166807232) has the molecular formula C28H37N6O7P and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166807232
• Molecular Formula: C28H37N6O7P
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C#N)[C@@H]1c1ccc2c(N)ncnn12)Oc1ccccc1
• InChI: InChI=1S/C28H37N6O7P/c1-4-18(5-2)14-39-28(37)17(3)33-42(38,41-19-9-7-6-8-10-19)40-15-21-24(20(13-29)25(35)26(21)36)22-11-12-23-27(30)31-16-32-34(22)23/h6-12,16-18,20-21,24-26,35-36H,4-5,14-15H2,1-3H3,(H,33,38)(H2,30,31,32)/t17-,20-,21-,24-,25-,26+,42?/m0/s1
• InChIKey: DGRKCZJSGLPNCT-WMHJGDHDSA-N
• XLogP: 3.05
• TPSA: 194.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
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 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166807232) is 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C#N)[C@@H]1c1ccc2c(N)ncnn12)Oc1ccccc1.

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

The InChIKey is DGRKCZJSGLPNCT-WMHJGDHDSA-N. The full InChI is InChI=1S/C28H37N6O7P/c1-4-18(5-2)14-39-28(37)17(3)33-42(38,41-19-9-7-6-8-10-19)40-15-21-24(20(13-29)25(35)26(21)36)22-11-12-23-27(30)31-16-32-34(22)23/h6-12,16-18,20-21,24-26,35-36H,4-5,14-15H2,1-3H3,(H,33,38)(H2,30,31,32)/t17-,20-,21-,24-,25-,26+,42?/m0/s1.

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

2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 600.61 g/mol, XLogP of 3.05, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(1R,2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4,5-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166807232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).