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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate

C51H70F3N12O12P — CID 177254852

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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)OCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C51H70F3N12O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-72-26-35(73-25-34-23-59-48(60-24-34)51(52,53)54)27-74-79(71,75-28-38-42(67)44(69)49(30-55,77-38)40-20-18-36-46(57)61-32-63-65(36)40)76-29-39-43(68)45(70)50(31-56,78-39)41-21-19-37-47(58)62-33-64-66(37)41/h18-21,23-24,32-33,35,38-39,42-45,67-70H,2-17,22,25-29H2,1H3,(H2,57,61,63)(H2,58,62,64)/t35-,38-,39-,42-,43-,44-,45-,49+,50+/m1/s1
InChIKeyKPJWCHOYKAGESD-ZZODPZAVSA-N
MW1131.16 g/mol
LogP6.15
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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate (PubChem CID 177254852) has the molecular formula C51H70F3N12O12P and a molecular weight of 1131.16 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate
PubChem CID177254852
Molecular FormulaC51H70F3N12O12P
Molecular Weight1131.16 g/mol
Exact Mass1130.49
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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)OCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C51H70F3N12O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-72-26-35(73-25-34-23-59-48(60-24-34)51(52,53)54)27-74-79(71,75-28-38-42(67)44(69)49(30-55,77-38)40-20-18-36-46(57)61-32-63-65(36)40)76-29-39-43(68)45(70)50(31-56,78-39)41-21-19-37-47(58)62-33-64-66(37)41/h18-21,23-24,32-33,35,38-39,42-45,67-70H,2-17,22,25-29H2,1H3,(H2,57,61,63)(H2,58,62,64)/t35-,38-,39-,42-,43-,44-,45-,49+,50+/m1/s1
InChIKeyKPJWCHOYKAGESD-ZZODPZAVSA-N
XLogP6.15
TPSA348.38 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.16
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate with MolForge

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Related Compounds

ODBG-P-RVn
CID 163695694
((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
WO2022081973, Example 53
CID 163259926
WO2022081973, Example 51
CID 163260092
WO2022081973, Example 68
CID 163430823
WO2022081973, Example 35
CID 163431951
WO2022081973, Example 69
CID 164764600
WO2022081973, Example 6
CID 164764613
WO2022081973, Example 64
CID 164764625
1-O-Octadecyl-2-O-benzyl-sn-glyceryl-3-phospho-GS-441524
CID 163467549
[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163433582

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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate (CID 177254852) 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)OCc1cnc(C(F)(F)F)nc1.
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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate?
The InChIKey is KPJWCHOYKAGESD-ZZODPZAVSA-N. The full InChI is InChI=1S/C51H70F3N12O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-72-26-35(73-25-34-23-59-48(60-24-34)51(52,53)54)27-74-79(71,75-28-38-42(67)44(69)49(30-55,77-38)40-20-18-36-46(57)61-32-63-65(36)40)76-29-39-43(68)45(70)50(31-56,78-39)41-21-19-37-47(58)62-33-64-66(37)41/h18-21,23-24,32-33,35,38-39,42-45,67-70H,2-17,22,25-29H2,1H3,(H2,57,61,63)(H2,58,62,64)/t35-,38-,39-,42-,43-,44-,45-,49+,50+/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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate has a molecular weight of 1131.16 g/mol, XLogP of 6.15, 33 rotatable bonds, 6 hydrogen bond donors, and 24 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)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate is sourced from PubChem (CID 177254852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).