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-fluorophenoxy)-3-octadecoxypropyl] phosphate

C52H69FN11O12P — CID 177254887

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-fluorophenoxy)-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)Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C52H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-70-27-38(74-37-24-35(26-54)23-36(53)25-37)28-71-77(69,72-29-41-45(65)47(67)51(31-55,75-41)43-20-18-39-49(57)59-33-61-63(39)43)73-30-42-46(66)48(68)52(32-56,76-42)44-21-19-40-50(58)60-34-62-64(40)44/h18-21,23-25,33-34,38,41-42,45-48,65-68H,2-17,22,27-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyCRGZXMYZORKSID-YRCKIUBZSA-N
MW1090.16 g/mol
LogP6.21
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-fluorophenoxy)-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-cyano-5-fluorophenoxy)-3-octadecoxypropyl] phosphate (PubChem CID 177254887) 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-fluorophenoxy)-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-cyano-5-fluorophenoxy)-3-octadecoxypropyl] phosphate
PubChem CID177254887
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-fluorophenoxy)-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)Oc1cc(F)cc(C#N)c1
InChIInChI=1S/C52H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-70-27-38(74-37-24-35(26-54)23-36(53)25-37)28-71-77(69,72-29-41-45(65)47(67)51(31-55,75-41)43-20-18-39-49(57)59-33-61-63(39)43)73-30-42-46(66)48(68)52(32-56,76-42)44-21-19-40-50(58)60-34-62-64(40)44/h18-21,23-25,33-34,38,41-42,45-48,65-68H,2-17,22,27-30H2,1H3,(H2,57,59,61)(H2,58,60,62)/t38-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
InChIKeyCRGZXMYZORKSID-YRCKIUBZSA-N
XLogP6.21
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 ≤ 56.21
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-fluorophenoxy)-3-octadecoxypropyl] phosphate with MolForge

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Related Compounds

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
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-phenoxyphosphoryl]amino]propanoate
CID 168297134
CID 165412606
CID 165412606
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-phenoxyphosphoryl]amino]propanoate
CID 134133102
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-phenoxyphosphoryl]amino]propanoate
CID 137659538
Isopropyl ((((2S,3 S,4R,5R)-5-(4-aminopyrrolo[2, l-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate
CID 138486537
Neopentyl ((((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)-L-alaninate
CID 138486538
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
WO2022081973, Example 53
CID 163259926
WO2022081973, Example 49
CID 163259978
WO2022081973, Example 51
CID 163260092

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-fluorophenoxy)-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-cyano-5-fluorophenoxy)-3-octadecoxypropyl] phosphate (CID 177254887) 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-fluorophenoxy)-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-cyano-5-fluorophenoxy)-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-cyano-5-fluorophenoxy)-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)Oc1cc(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-fluorophenoxy)-3-octadecoxypropyl] phosphate?
The InChIKey is CRGZXMYZORKSID-YRCKIUBZSA-N. The full InChI is InChI=1S/C52H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-70-27-38(74-37-24-35(26-54)23-36(53)25-37)28-71-77(69,72-29-41-45(65)47(67)51(31-55,75-41)43-20-18-39-49(57)59-33-61-63(39)43)73-30-42-46(66)48(68)52(32-56,76-42)44-21-19-40-50(58)60-34-62-64(40)44/h18-21,23-25,33-34,38,41-42,45-48,65-68H,2-17,22,27-30H2,1H3,(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-fluorophenoxy)-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-cyano-5-fluorophenoxy)-3-octadecoxypropyl] phosphate has a molecular weight of 1090.16 g/mol, XLogP of 6.21, 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-fluorophenoxy)-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).