2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C60H82F2N10O18P2 — CID 158183954

IUPAC2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)[C@H]1OC(=O)CC.CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C33H45FN5O10P.C27H37FN5O8P/c1-6-22(7-2)17-44-32(42)21(5)38-50(43,49-23-13-11-10-12-14-23)45-19-33(18-34)30(47-27(41)9-4)29(46-26(40)8-3)28(48-33)24-15-16-25-31(35)36-20-37-39(24)25;1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-15-27(14-28)24(35)22(34)23(40-27)20-11-12-21-25(29)30-16-31-33(20)21/h10-16,20-22,28-30H,6-9,17-19H2,1-5H3,(H,38,43)(H2,35,36,37);6-12,16-18,22-24,34-35H,4-5,13-15H2,1-3H3,(H,32,37)(H2,29,30,31)/t21-,28-,29-,30-,33+,50-;17-,22-,23-,24-,27+,42-/m00/s1
InChIKeyFYXSJKQULLAIEB-YQXRFWFOSA-N
MW1331.31 g/mol
LogP7.87
Rot. Bonds32

About 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158183954) has the molecular formula C60H82F2N10O18P2 and a molecular weight of 1331.31 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID158183954
Molecular FormulaC60H82F2N10O18P2
Molecular Weight1331.31 g/mol
Exact Mass1330.53
IUPAC Name2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)[C@H]1OC(=O)CC.CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C33H45FN5O10P.C27H37FN5O8P/c1-6-22(7-2)17-44-32(42)21(5)38-50(43,49-23-13-11-10-12-14-23)45-19-33(18-34)30(47-27(41)9-4)29(46-26(40)8-3)28(48-33)24-15-16-25-31(35)36-20-37-39(24)25;1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-15-27(14-28)24(35)22(34)23(40-27)20-11-12-21-25(29)30-16-31-33(20)21/h10-16,20-22,28-30H,6-9,17-19H2,1-5H3,(H,38,43)(H2,35,36,37);6-12,16-18,22-24,34-35H,4-5,13-15H2,1-3H3,(H,32,37)(H2,29,30,31)/t21-,28-,29-,30-,33+,50-;17-,22-,23-,24-,27+,42-/m00/s1
InChIKeyFYXSJKQULLAIEB-YQXRFWFOSA-N
XLogP7.87
TPSA371.66 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.31
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166746581
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835900
propyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159518192
ethyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835933
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835841
(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166746547
propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835808
3,3-dimethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835921
(1-methylpyrrolidin-3-yl) (2R)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165390910
propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161453280
ethyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 158087354
[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
CID 166753789

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158183954) is 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)[C@H]1OC(=O)CC.CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(CF)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FYXSJKQULLAIEB-YQXRFWFOSA-N. The full InChI is InChI=1S/C33H45FN5O10P.C27H37FN5O8P/c1-6-22(7-2)17-44-32(42)21(5)38-50(43,49-23-13-11-10-12-14-23)45-19-33(18-34)30(47-27(41)9-4)29(46-26(40)8-3)28(48-33)24-15-16-25-31(35)36-20-37-39(24)25;1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-15-27(14-28)24(35)22(34)23(40-27)20-11-12-21-25(29)30-16-31-33(20)21/h10-16,20-22,28-30H,6-9,17-19H2,1-5H3,(H,38,43)(H2,35,36,37);6-12,16-18,22-24,34-35H,4-5,13-15H2,1-3H3,(H,32,37)(H2,29,30,31)/t21-,28-,29-,30-,33+,50-;17-,22-,23-,24-,27+,42-/m00/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1331.31 g/mol, XLogP of 7.87, 32 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158183954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).