hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate

C37H50N5O8P — CID 166914143

IUPAChexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H50N5O8P/c1-6-7-8-12-21-47-35(45)28(22-25-13-10-9-11-14-25)41-51(46,50-27-17-15-26(16-18-27)36(2,3)4)48-23-30-32(43)33(44)37(5,49-30)31-20-19-29-34(38)39-24-40-42(29)31/h9-11,13-20,24,28,30,32-33,43-44H,6-8,12,21-23H2,1-5H3,(H,41,46)(H2,38,39,40)/t28-,30+,32+,33+,37-,51?/m0/s1
InChIKeyHUYOGWSJMJLLKE-ICPNYPIISA-N
MW723.81 g/mol
LogP5.47
Rot. Bonds16

About hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate

hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 166914143) has the molecular formula C37H50N5O8P and a molecular weight of 723.81 g/mol. Its IUPAC name is hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namehexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID166914143
Molecular FormulaC37H50N5O8P
Molecular Weight723.81 g/mol
Exact Mass723.34
IUPAC Namehexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H50N5O8P/c1-6-7-8-12-21-47-35(45)28(22-25-13-10-9-11-14-25)41-51(46,50-27-17-15-26(16-18-27)36(2,3)4)48-23-30-32(43)33(44)37(5,49-30)31-20-19-29-34(38)39-24-40-42(29)31/h9-11,13-20,24,28,30,32-33,43-44H,6-8,12,21-23H2,1-5H3,(H,41,46)(H2,38,39,40)/t28-,30+,32+,33+,37-,51?/m0/s1
InChIKeyHUYOGWSJMJLLKE-ICPNYPIISA-N
XLogP5.47
TPSA179.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.81
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166913949
methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134443521
ethyl 2-[[[(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 138525641
cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126693017
propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 126692942
propyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 167342666
hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914203
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
CID 170089975
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-benzamido-3-octadecoxypropyl] hydrogen phosphate
CID 163260062
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[benzyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
CID 167057358
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 170089563
propyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 167342705

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 166914143) is hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate is CCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is HUYOGWSJMJLLKE-ICPNYPIISA-N. The full InChI is InChI=1S/C37H50N5O8P/c1-6-7-8-12-21-47-35(45)28(22-25-13-10-9-11-14-25)41-51(46,50-27-17-15-26(16-18-27)36(2,3)4)48-23-30-32(43)33(44)37(5,49-30)31-20-19-29-34(38)39-24-40-42(29)31/h9-11,13-20,24,28,30,32-33,43-44H,6-8,12,21-23H2,1-5H3,(H,41,46)(H2,38,39,40)/t28-,30+,32+,33+,37-,51?/m0/s1.
What are the key properties of hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate?
hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 723.81 g/mol, XLogP of 5.47, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 166914143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).