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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate

C53H71FN11O12P — CID 177254827

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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](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)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C53H71FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-71-28-39(72-27-37-23-36(26-55)24-38(54)25-37)29-73-78(70,74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44)75-31-43-47(67)49(69)53(33-57,77-43)45-21-19-41-51(59)61-35-63-65(41)45/h18-21,23-25,34-35,39,42-43,46-49,66-69H,2-17,22,27-31H2,1H3,(H2,58,60,62)(H2,59,61,63)/t39-,42+,43+,46+,47+,48+,49+,52-,53-/m0/s1
InChIKeyLBTKLCYBLRPYNX-ZOCZZUGNSA-N
MW1104.19 g/mol
LogP6.35
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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254827) has the molecular formula C53H71FN11O12P and a molecular weight of 1104.19 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
PubChem CID177254827
Molecular FormulaC53H71FN11O12P
Molecular Weight1104.19 g/mol
Exact Mass1103.50
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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](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)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C53H71FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-71-28-39(72-27-37-23-36(26-55)24-38(54)25-37)29-73-78(70,74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44)75-31-43-47(67)49(69)53(33-57,77-43)45-21-19-41-51(59)61-35-63-65(41)45/h18-21,23-25,34-35,39,42-43,46-49,66-69H,2-17,22,27-31H2,1H3,(H2,58,60,62)(H2,59,61,63)/t39-,42+,43+,46+,47+,48+,49+,52-,53-/m0/s1
InChIKeyLBTKLCYBLRPYNX-ZOCZZUGNSA-N
XLogP6.35
TPSA346.39 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.19
LogP ≤ 56.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
pentan-3-yl (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-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137661605
ethyl (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-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58069402
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060848
(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
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

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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate (CID 177254827) 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](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)OCc1cc(F)cc(C#N)c1.
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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate?
The InChIKey is LBTKLCYBLRPYNX-ZOCZZUGNSA-N. The full InChI is InChI=1S/C53H71FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-71-28-39(72-27-37-23-36(26-55)24-38(54)25-37)29-73-78(70,74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44)75-31-43-47(67)49(69)53(33-57,77-43)45-21-19-41-51(59)61-35-63-65(41)45/h18-21,23-25,34-35,39,42-43,46-49,66-69H,2-17,22,27-31H2,1H3,(H2,58,60,62)(H2,59,61,63)/t39-,42+,43+,46+,47+,48+,49+,52-,53-/m0/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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1104.19 g/mol, XLogP of 6.35, 33 rotatable bonds, 6 hydrogen bond donors, and 23 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] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).