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-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate

C52H71F2N10O12P — CID 177254891

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-[(3,4-difluorophenyl)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)OCc1ccc(F)c(F)c1
InChIInChI=1S/C52H71F2N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-70-27-36(71-26-35-18-19-37(53)38(54)25-35)28-72-77(69,73-29-41-45(65)47(67)51(31-55,75-41)43-22-20-39-49(57)59-33-61-63(39)43)74-30-42-46(66)48(68)52(32-56,76-42)44-23-21-40-50(58)60-34-62-64(40)44/h18-23,25,33-34,36,41-42,45-48,65-68H,2-17,24,26-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t36-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyAIAVZJWOSGPNCY-KJVNBNBXSA-N
MW1097.17 g/mol
LogP6.62
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)-2-[(3,4-difluorophenyl)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] [(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254891) has the molecular formula C52H71F2N10O12P and a molecular weight of 1097.17 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-[(3,4-difluorophenyl)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] [(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
PubChem CID177254891
Molecular FormulaC52H71F2N10O12P
Molecular Weight1097.17 g/mol
Exact Mass1096.50
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] [(2R)-2-[(3,4-difluorophenyl)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)OCc1ccc(F)c(F)c1
InChIInChI=1S/C52H71F2N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-70-27-36(71-26-35-18-19-37(53)38(54)25-35)28-72-77(69,73-29-41-45(65)47(67)51(31-55,75-41)43-22-20-39-49(57)59-33-61-63(39)43)74-30-42-46(66)48(68)52(32-56,76-42)44-23-21-40-50(58)60-34-62-64(40)44/h18-23,25,33-34,36,41-42,45-48,65-68H,2-17,24,26-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t36-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyAIAVZJWOSGPNCY-KJVNBNBXSA-N
XLogP6.62
TPSA322.60 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.17
LogP ≤ 56.62
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)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate with MolForge

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Related Compounds

Gs-441524
CID 44468216
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
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 76325302
[[(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
GS-441285 1'-cyano-2'-C-methyl-4-aza-7,9-dideazaadenosine
CID 44470275
[[(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
S-[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-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 58069405
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
CID 165412606
CID 165412606

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-[(3,4-difluorophenyl)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] [(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate (CID 177254891) 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-[(3,4-difluorophenyl)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] [(2R)-2-[(3,4-difluorophenyl)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] [(2R)-2-[(3,4-difluorophenyl)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)OCc1ccc(F)c(F)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-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate?
The InChIKey is AIAVZJWOSGPNCY-KJVNBNBXSA-N. The full InChI is InChI=1S/C52H71F2N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-70-27-36(71-26-35-18-19-37(53)38(54)25-35)28-72-77(69,73-29-41-45(65)47(67)51(31-55,75-41)43-22-20-39-49(57)59-33-61-63(39)43)74-30-42-46(66)48(68)52(32-56,76-42)44-23-21-40-50(58)60-34-62-64(40)44/h18-23,25,33-34,36,41-42,45-48,65-68H,2-17,24,26-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t36-,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-[(3,4-difluorophenyl)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] [(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1097.17 g/mol, XLogP of 6.62, 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)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).