bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate

C54H73FN11O11P — CID 177254840

IUPACbis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CCc1cc(F)cc(C#N)c1)COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H73FN11O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-72-29-38(19-18-37-25-39(28-56)27-40(55)26-37)30-73-78(71,74-31-43-47(67)49(69)53(33-57,76-43)45-22-20-41-51(59)61-35-63-65(41)45)75-32-44-48(68)50(70)54(34-58,77-44)46-23-21-42-52(60)62-36-64-66(42)46/h20-23,25-27,35-36,38,43-44,47-50,67-70H,2-19,24,29-32H2,1H3,(H2,59,61,63)(H2,60,62,64)/t38-,43-,44-,47-,48-,49-,50-,53+,54+/m1/s1
InChIKeyLYAZNKXPHBVVFQ-QZAIXRNZSA-N
MW1102.22 g/mol
LogP7.01
Rot. Bonds33

About bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate

bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate (PubChem CID 177254840) has the molecular formula C54H73FN11O11P and a molecular weight of 1102.22 g/mol. Its IUPAC name is bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate.

Molecular Properties

Compound Namebis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate
PubChem CID177254840
Molecular FormulaC54H73FN11O11P
Molecular Weight1102.22 g/mol
Exact Mass1101.52
IUPAC Namebis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](CCc1cc(F)cc(C#N)c1)COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H73FN11O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-72-29-38(19-18-37-25-39(28-56)27-40(55)26-37)30-73-78(71,74-31-43-47(67)49(69)53(33-57,76-43)45-22-20-41-51(59)61-35-63-65(41)45)75-32-44-48(68)50(70)54(34-58,77-44)46-23-21-42-52(60)62-36-64-66(42)46/h20-23,25-27,35-36,38,43-44,47-50,67-70H,2-19,24,29-32H2,1H3,(H2,59,61,63)(H2,60,62,64)/t38-,43-,44-,47-,48-,49-,50-,53+,54+/m1/s1
InChIKeyLYAZNKXPHBVVFQ-QZAIXRNZSA-N
XLogP7.01
TPSA337.16 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.22
LogP ≤ 57.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate with MolForge

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Related Compounds

GS-441524 triphosphate
CID 56832906
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58039185
ODBG-P-RVn
CID 163695694
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25000921
4-amino-7-(2-C-methyl-beta-D-ribofuranosyl)-pyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 25001248
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58039217
2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 140928626
(2R,3R,4S,5R)-2-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 164609028
2-Ethylbutyl ((((2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-D-alaninate
CID 138486878
propyl (2S)-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-[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 138486946
((2S,3S,4R,5R)-5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
CID 148778253
((2R,3S,4R,5R)-5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(fluoromethyl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
CID 149238050

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate?
The IUPAC name of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate (CID 177254840) is bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate.
What is the SMILES notation for bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate?
The canonical SMILES for bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](CCc1cc(F)cc(C#N)c1)COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate?
The InChIKey is LYAZNKXPHBVVFQ-QZAIXRNZSA-N. The full InChI is InChI=1S/C54H73FN11O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-72-29-38(19-18-37-25-39(28-56)27-40(55)26-37)30-73-78(71,74-31-43-47(67)49(69)53(33-57,76-43)45-22-20-41-51(59)61-35-63-65(41)45)75-32-44-48(68)50(70)54(34-58,77-44)46-23-21-42-52(60)62-36-64-66(42)46/h20-23,25-27,35-36,38,43-44,47-50,67-70H,2-19,24,29-32H2,1H3,(H2,59,61,63)(H2,60,62,64)/t38-,43-,44-,47-,48-,49-,50-,53+,54+/m1/s1.
What are the key properties of bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate?
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate has a molecular weight of 1102.22 g/mol, XLogP of 7.01, 33 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-4-(3-cyano-5-fluorophenyl)-2-(octadecoxymethyl)butyl] phosphate is sourced from PubChem (CID 177254840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).