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

C52H69FN11O12P — CID 177254837

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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCOC[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/C52H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-70-27-38(71-26-36-22-35(25-54)23-37(53)24-36)28-72-77(69,73-29-41-45(65)47(67)51(31-55,75-41)43-19-17-39-49(57)59-33-61-63(39)43)74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44/h17-20,22-24,33-34,38,41-42,45-48,65-68H,2-16,21,26-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyDKEJPHHDDXZYAO-YRCKIUBZSA-N
MW1090.16 g/mol
LogP5.96
Rot. Bonds32

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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate (PubChem CID 177254837) has the molecular formula C52H69FN11O12P and a molecular weight of 1090.16 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
PubChem CID177254837
Molecular FormulaC52H69FN11O12P
Molecular Weight1090.16 g/mol
Exact Mass1089.48
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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCCOC[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/C52H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-70-27-38(71-26-36-22-35(25-54)23-37(53)24-36)28-72-77(69,73-29-41-45(65)47(67)51(31-55,75-41)43-19-17-39-49(57)59-33-61-63(39)43)74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44/h17-20,22-24,33-34,38,41-42,45-48,65-68H,2-16,21,26-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyDKEJPHHDDXZYAO-YRCKIUBZSA-N
XLogP5.96
TPSA346.39 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001090.16
LogP ≤ 55.96
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] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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
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] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate (CID 177254837) 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCOC[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] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate?
The InChIKey is DKEJPHHDDXZYAO-YRCKIUBZSA-N. The full InChI is InChI=1S/C52H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-70-27-38(71-26-36-22-35(25-54)23-37(53)24-36)28-72-77(69,73-29-41-45(65)47(67)51(31-55,75-41)43-19-17-39-49(57)59-33-61-63(39)43)74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44/h17-20,22-24,33-34,38,41-42,45-48,65-68H,2-16,21,26-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] 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)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate has a molecular weight of 1090.16 g/mol, XLogP of 5.96, 32 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] [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate is sourced from PubChem (CID 177254837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).