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

C27H34FN6O8P — CID 138486878

IUPAC2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@@H](C)NP(=O)(OC[C@@]1(F)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C27H34FN6O8P/c1-4-18(5-2)13-39-25(37)17(3)33-43(38,41-19-9-7-6-8-10-19)40-15-27(28)23(36)22(35)26(14-29,42-27)21-12-11-20-24(30)31-16-32-34(20)21/h6-12,16-18,22-23,35-36H,4-5,13,15H2,1-3H3,(H,33,38)(H2,30,31,32)/t17-,22-,23+,26+,27-,43?/m1/s1
InChIKeyKOJGIIGOWLMIGC-NTNFTGTCSA-N
MW620.58 g/mol
LogP2.61
Rot. Bonds13

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

2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 138486878) has the molecular formula C27H34FN6O8P and a molecular weight of 620.58 g/mol. Its IUPAC name is 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID138486878
Molecular FormulaC27H34FN6O8P
Molecular Weight620.58 g/mol
Exact Mass620.22
IUPAC Name2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@@H](C)NP(=O)(OC[C@@]1(F)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C27H34FN6O8P/c1-4-18(5-2)13-39-25(37)17(3)33-43(38,41-19-9-7-6-8-10-19)40-15-27(28)23(36)22(35)26(14-29,42-27)21-12-11-20-24(30)31-16-32-34(20)21/h6-12,16-18,22-23,35-36H,4-5,13,15H2,1-3H3,(H,33,38)(H2,30,31,32)/t17-,22-,23+,26+,27-,43?/m1/s1
InChIKeyKOJGIIGOWLMIGC-NTNFTGTCSA-N
XLogP2.61
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 138486878) is 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@@H](C)NP(=O)(OC[C@@]1(F)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is KOJGIIGOWLMIGC-NTNFTGTCSA-N. The full InChI is InChI=1S/C27H34FN6O8P/c1-4-18(5-2)13-39-25(37)17(3)33-43(38,41-19-9-7-6-8-10-19)40-15-27(28)23(36)22(35)26(14-29,42-27)21-12-11-20-24(30)31-16-32-34(20)21/h6-12,16-18,22-23,35-36H,4-5,13,15H2,1-3H3,(H,33,38)(H2,30,31,32)/t17-,22-,23+,26+,27-,43?/m1/s1.
What are the key properties of 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 620.58 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2R)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138486878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).