2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C56H70F2N10O14P2 — CID 123632054

About 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123632054) has the molecular formula C56H70F2N10O14P2 and a molecular weight of 1207.18 g/mol. Its IUPAC name is 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123632054
• Molecular Formula: C56H70F2N10O14P2
• Molecular Weight: 1207.18 g/mol
• Exact Mass: 1206.45
• IUPAC Name: 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)ccc12
• InChI: InChI=1S/C30H39FN5O7P.C26H31FN5O7P/c1-7-21(8-2)16-40-27(38)28(4,5)35-44(39,43-22-12-10-9-11-13-22)41-17-24-26(37)29(6,31)30(18-32,42-24)25-15-14-23-20(3)33-19-34-36(23)25;1-16(2)37-24(34)18(4)31-40(35,39-19-9-7-6-8-10-19)36-13-21-23(33)25(5,27)26(14-28,38-21)22-12-11-20-17(3)29-15-30-32(20)22/h9-15,19,21,24,26,37H,7-8,16-17H2,1-6H3,(H,35,39);6-12,15-16,18,21,23,33H,13H2,1-5H3,(H,31,35)/t24-,26-,29-,30+,44?;18-,21+,23+,25+,26-,40?/m10/s1
• InChIKey: PLTXRUXMOCBXQM-GITAVALXSA-N
• XLogP: 8.17
• TPSA: 314.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.18
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123632054) is 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)ccc12.

What is the InChIKey of 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PLTXRUXMOCBXQM-GITAVALXSA-N. The full InChI is InChI=1S/C30H39FN5O7P.C26H31FN5O7P/c1-7-21(8-2)16-40-27(38)28(4,5)35-44(39,43-22-12-10-9-11-13-22)41-17-24-26(37)29(6,31)30(18-32,42-24)25-15-14-23-20(3)33-19-34-36(23)25;1-16(2)37-24(34)18(4)31-40(35,39-19-9-7-6-8-10-19)36-13-21-23(33)25(5,27)26(14-28,38-21)22-12-11-20-17(3)29-15-30-32(20)22/h9-15,19,21,24,26,37H,7-8,16-17H2,1-6H3,(H,35,39);6-12,15-16,18,21,23,33H,13H2,1-5H3,(H,31,35)/t24-,26-,29-,30+,44?;18-,21+,23+,25+,26-,40?/m10/s1.

What are the key properties of 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1207.18 g/mol, XLogP of 8.17, 23 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123632054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).