2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate

C30H41N6O8P — CID 170219921

IUPAC2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate
SMILESCCC(CC)COC(=O)[C@H](CC1CC1)NP(=O)(OC[C@@](C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1
InChIInChI=1S/C30H41N6O8P/c1-4-20(5-2)16-42-29(39)23(15-21-11-12-21)35-45(40,44-22-9-7-6-8-10-22)43-18-30(17-31,41-3)27(38)26(37)24-13-14-25-28(32)33-19-34-36(24)25/h6-10,13-14,19-21,23,26-27,37-38H,4-5,11-12,15-16,18H2,1-3H3,(H,35,40)(H2,32,33,34)/t23-,26-,27-,30+,45?/m0/s1
InChIKeyAJGBFDYALZCTAN-KUNIKJGGSA-N
MW644.67 g/mol
LogP3.56
Rot. Bonds18

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate (PubChem CID 170219921) has the molecular formula C30H41N6O8P and a molecular weight of 644.67 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate
PubChem CID170219921
Molecular FormulaC30H41N6O8P
Molecular Weight644.67 g/mol
Exact Mass644.27
IUPAC Name2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate
SMILESCCC(CC)COC(=O)[C@H](CC1CC1)NP(=O)(OC[C@@](C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1
InChIInChI=1S/C30H41N6O8P/c1-4-20(5-2)16-42-29(39)23(15-21-11-12-21)35-45(40,44-22-9-7-6-8-10-22)43-18-30(17-31,41-3)27(38)26(37)24-13-14-25-28(32)33-19-34-36(24)25/h6-10,13-14,19-21,23,26-27,37-38H,4-5,11-12,15-16,18H2,1-3H3,(H,35,40)(H2,32,33,34)/t23-,26-,27-,30+,45?/m0/s1
InChIKeyAJGBFDYALZCTAN-KUNIKJGGSA-N
XLogP3.56
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate with MolForge

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Related Compounds

2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]butanoate
CID 170219656
cyclohexyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 166740711
cycloheptyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 170219936
2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 174357457
cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxy-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
CID 170233596
ethyl (2S)-1-[[(3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 170219824
[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-3-methoxy-2-(2-methylpropanoyloxy)butyl] 2-methylpropanoate
CID 166740734
oxan-4-yl (2S)-2-[[[(3S,4S)-3,4-diacetyloxy-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 170232182
cyclopropylmethyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-2-methyl-3,4-di(propanoyloxy)butoxy]-phenoxyphosphoryl]amino]propanoate
CID 166740391
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanoate
CID 170217626
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
2-ethylbutyl (2S)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156804294

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate (CID 170219921) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate is CCC(CC)COC(=O)[C@H](CC1CC1)NP(=O)(OC[C@@](C#N)(OC)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate?
The InChIKey is AJGBFDYALZCTAN-KUNIKJGGSA-N. The full InChI is InChI=1S/C30H41N6O8P/c1-4-20(5-2)16-42-29(39)23(15-21-11-12-21)35-45(40,44-22-9-7-6-8-10-22)43-18-30(17-31,41-3)27(38)26(37)24-13-14-25-28(32)33-19-34-36(24)25/h6-10,13-14,19-21,23,26-27,37-38H,4-5,11-12,15-16,18H2,1-3H3,(H,35,40)(H2,32,33,34)/t23-,26-,27-,30+,45?/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate?
2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate has a molecular weight of 644.67 g/mol, XLogP of 3.56, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxy-2-methoxybutoxy]-phenoxyphosphoryl]amino]-3-cyclopropylpropanoate is sourced from PubChem (CID 170219921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).