[(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate

C75H110FN11O18P2 — CID 174043637

About [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate

[(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 174043637) has the molecular formula C75H110FN11O18P2 and a molecular weight of 1534.71 g/mol. Its IUPAC name is [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 174043637
• Molecular Formula: C75H110FN11O18P2
• Molecular Weight: 1534.71 g/mol
• Exact Mass: 1533.75
• IUPAC Name: [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: C=N[C@]1(COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCC(C)c2cccc(CO[C@@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@]3(C#N)O[C@@H](c4ccc5c(N)ncnn45)[C@H](O)[C@@H]3O)c2)OCc2ccc(C#N)cc2F)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C75H110FN11O18P2/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-26-38-96-45-59(47-100-106(92,93)102-50-74(49-78)70(90)66(88)68(104-74)62-34-36-64-72(79)82-52-84-86(62)64)98-43-56-30-28-31-57(40-56)54(2)29-25-22-19-16-13-15-18-21-24-27-39-97-46-60(99-44-58-33-32-55(42-77)41-61(58)76)48-101-107(94,95)103-51-75(81-3)71(91)67(89)69(105-75)63-35-37-65-73(80)83-53-85-87(63)65/h28,30-37,40-41,52-54,59-60,66-71,88-91H,3-27,29,38-39,43-48,50-51H2,1-2H3,(H,92,93)(H,94,95)(H2,79,82,84)(H2,80,83,85)/t54?,59-,60+,66-,67-,68-,69-,70-,71-,74+,75+/m0/s1
• InChIKey: CXLHYGHXKLPBJT-HVISNKCBSA-N
• XLogP: 12.24
• TPSA: 420.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.71
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate (CID 174043637) is [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate is C=N[C@]1(COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCC(C)c2cccc(CO[C@@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@]3(C#N)O[C@@H](c4ccc5c(N)ncnn45)[C@H](O)[C@@H]3O)c2)OCc2ccc(C#N)cc2F)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is CXLHYGHXKLPBJT-HVISNKCBSA-N. The full InChI is InChI=1S/C75H110FN11O18P2/c1-4-5-6-7-8-9-10-11-12-14-17-20-23-26-38-96-45-59(47-100-106(92,93)102-50-74(49-78)70(90)66(88)68(104-74)62-34-36-64-72(79)82-52-84-86(62)64)98-43-56-30-28-31-57(40-56)54(2)29-25-22-19-16-13-15-18-21-24-27-39-97-46-60(99-44-58-33-32-55(42-77)41-61(58)76)48-101-107(94,95)103-51-75(81-3)71(91)67(89)69(105-75)63-35-37-65-73(80)83-53-85-87(63)65/h28,30-37,40-41,52-54,59-60,66-71,88-91H,3-27,29,38-39,43-48,50-51H2,1-2H3,(H,92,93)(H,94,95)(H2,79,82,84)(H2,80,83,85)/t54?,59-,60+,66-,67-,68-,69-,70-,71-,74+,75+/m0/s1.

What are the key properties of [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate?

[(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1534.71 g/mol, XLogP of 12.24, 54 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[13-[3-[[(2S)-1-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl]oxymethyl]phenyl]tetradecoxy]-2-[(4-cyano-2-fluorophenyl)methoxy]propyl] [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(methylideneamino)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 174043637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).