2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

C28H38N5O8P — CID 145387903

About 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 145387903) has the molecular formula C28H38N5O8P and a molecular weight of 603.61 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 145387903
• Molecular Formula: C28H38N5O8P
• Molecular Weight: 603.61 g/mol
• Exact Mass: 603.25
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@H]1CC12O[C@@](C)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C28H38N5O8P/c1-5-18(6-2)15-38-26(36)17(3)32-42(37,39-19-10-8-7-9-11-19)40-22-14-28(22)24(35)23(34)27(4,41-28)21-13-12-20-25(29)30-16-31-33(20)21/h7-13,16-18,22-24,34-35H,5-6,14-15H2,1-4H3,(H,32,37)(H2,29,30,31)/t17-,22-,23+,24-,27-,28?,42?/m0/s1
• InChIKey: ABDRURGXTKAIHC-ZOOMCUOQSA-N
• XLogP: 2.95
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.61
LogP ≤ 5	2.95
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-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 145387903) is 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(Oc1ccccc1)O[C@H]1CC12O[C@@](C)(c1ccc3c(N)ncnn13)[C@H](O)[C@@H]2O.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ABDRURGXTKAIHC-ZOOMCUOQSA-N. The full InChI is InChI=1S/C28H38N5O8P/c1-5-18(6-2)15-38-26(36)17(3)32-42(37,39-19-10-8-7-9-11-19)40-22-14-28(22)24(35)23(34)27(4,41-28)21-13-12-20-25(29)30-16-31-33(20)21/h7-13,16-18,22-24,34-35H,5-6,14-15H2,1-4H3,(H,32,37)(H2,29,30,31)/t17-,22-,23+,24-,27-,28?,42?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 603.61 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145387903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).