2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C28H40FN5O12P2 — CID 156835797

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835797) has the molecular formula C28H40FN5O12P2 and a molecular weight of 719.60 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156835797
• Molecular Formula: C28H40FN5O12P2
• Molecular Weight: 719.60 g/mol
• Exact Mass: 719.21
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [H]/N=c1/c2ccc([C@@H]3O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc4ccccc4)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)O
• InChI: InChI=1S/C28H40FN5O12P2/c1-4-19(5-2)13-42-27(37)18(3)32-47(38,46-20-9-7-6-8-10-20)43-15-28(14-29)25(36)23(35)24(45-28)21-11-12-22-26(30)33(16-31-34(21)22)17-44-48(39,40)41/h6-12,16,18-19,23-25,30,35-36H,4-5,13-15,17H2,1-3H3,(H,32,38)(H2,39,40,41)/b30-26-/t18-,23-,24-,25-,28+,47-/m0/s1
• InChIKey: RHHMUPFYIJODNU-LXMJWWIVSA-N
• XLogP: 2.34
• TPSA: 236.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.60
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156835797) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is [H]/N=c1/c2ccc([C@@H]3O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc4ccccc4)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)O.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RHHMUPFYIJODNU-LXMJWWIVSA-N. The full InChI is InChI=1S/C28H40FN5O12P2/c1-4-19(5-2)13-42-27(37)18(3)32-47(38,46-20-9-7-6-8-10-20)43-15-28(14-29)25(36)23(35)24(45-28)21-11-12-22-26(30)33(16-31-34(21)22)17-44-48(39,40)41/h6-12,16,18-19,23-25,30,35-36H,4-5,13-15,17H2,1-3H3,(H,32,38)(H2,39,40,41)/b30-26-/t18-,23-,24-,25-,28+,47-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 719.60 g/mol, XLogP of 2.34, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-2-(fluoromethyl)-3,4-dihydroxy-5-[4-imino-3-(phosphonooxymethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).