[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate

C82H118F2N12O16P2 — CID 167021668

IUPAC[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)nc(C(CCCCCCCCCCCCCC)CCCC[C@H](COP(=O)(O)OC[C@H]4O[C@@](C#N)(c5ccc6c(N)ncnn56)[C@H](O)[C@@H]4O)OCc4ccc(C#N)c(F)c4)nn23)[C@H](O)[C@@H]1O)OCc1ccc(C#N)cc1F
InChIInChI=1S/C82H118F2N12O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-65(106-51-63-41-38-59(48-85)46-67(63)84)53-108-114(103,104)110-55-71-75(98)77(100)82(57-88,112-71)73-45-43-69-79(90)93-80(94-96(69)73)61(34-30-28-26-24-22-16-14-12-10-8-6-4-2)35-32-33-37-64(105-50-60-39-40-62(49-86)66(83)47-60)52-107-113(101,102)109-54-70-74(97)76(99)81(56-87,111-70)72-44-42-68-78(89)91-58-92-95(68)72/h38-47,58,61,64-65,70-71,74-77,97-100H,3-37,50-55H2,1-2H3,(H,101,102)(H,103,104)(H2,89,91,92)(H2,90,93,94)/t61?,64-,65-,70-,71-,74-,75-,76-,77-,81+,82+/m1/s1
InChIKeyPXZJSTNVACQWOG-RJBJNUPSSA-N
MW1627.86 g/mol
LogP15.55
Rot. Bonds57

About [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (PubChem CID 167021668) has the molecular formula C82H118F2N12O16P2 and a molecular weight of 1627.86 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
PubChem CID167021668
Molecular FormulaC82H118F2N12O16P2
Molecular Weight1627.86 g/mol
Exact Mass1626.82
IUPAC Name[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)nc(C(CCCCCCCCCCCCCC)CCCC[C@H](COP(=O)(O)OC[C@H]4O[C@@](C#N)(c5ccc6c(N)ncnn56)[C@H](O)[C@@H]4O)OCc4ccc(C#N)c(F)c4)nn23)[C@H](O)[C@@H]1O)OCc1ccc(C#N)cc1F
InChIInChI=1S/C82H118F2N12O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-65(106-51-63-41-38-59(48-85)46-67(63)84)53-108-114(103,104)110-55-71-75(98)77(100)82(57-88,112-71)73-45-43-69-79(90)93-80(94-96(69)73)61(34-30-28-26-24-22-16-14-12-10-8-6-4-2)35-32-33-37-64(105-50-60-39-40-62(49-86)66(83)47-60)52-107-113(101,102)109-54-70-74(97)76(99)81(56-87,111-70)72-44-42-68-78(89)91-58-92-95(68)72/h38-47,58,61,64-65,70-71,74-77,97-100H,3-37,50-55H2,1-2H3,(H,101,102)(H,103,104)(H2,89,91,92)(H2,90,93,94)/t61?,64-,65-,70-,71-,74-,75-,76-,77-,81+,82+/m1/s1
InChIKeyPXZJSTNVACQWOG-RJBJNUPSSA-N
XLogP15.55
TPSA436.94 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds57
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001627.86
LogP ≤ 515.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate (CID 167021668) is [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)nc(C(CCCCCCCCCCCCCC)CCCC[C@H](COP(=O)(O)OC[C@H]4O[C@@](C#N)(c5ccc6c(N)ncnn56)[C@H](O)[C@@H]4O)OCc4ccc(C#N)c(F)c4)nn23)[C@H](O)[C@@H]1O)OCc1ccc(C#N)cc1F.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
The InChIKey is PXZJSTNVACQWOG-RJBJNUPSSA-N. The full InChI is InChI=1S/C82H118F2N12O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-65(106-51-63-41-38-59(48-85)46-67(63)84)53-108-114(103,104)110-55-71-75(98)77(100)82(57-88,112-71)73-45-43-69-79(90)93-80(94-96(69)73)61(34-30-28-26-24-22-16-14-12-10-8-6-4-2)35-32-33-37-64(105-50-60-39-40-62(49-86)66(83)47-60)52-107-113(101,102)109-54-70-74(97)76(99)81(56-87,111-70)72-44-42-68-78(89)91-58-92-95(68)72/h38-47,58,61,64-65,70-71,74-77,97-100H,3-37,50-55H2,1-2H3,(H,101,102)(H,103,104)(H2,89,91,92)(H2,90,93,94)/t61?,64-,65-,70-,71-,74-,75-,76-,77-,81+,82+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate has a molecular weight of 1627.86 g/mol, XLogP of 15.55, 57 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-amino-2-[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-[(4-cyano-3-fluorophenyl)methoxy]henicosan-7-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]henicosyl] hydrogen phosphate is sourced from PubChem (CID 167021668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).