[(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate

C39H59N8O8P — CID 166595722

IUPAC[(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Nc1cc(C#N)ccn1
InChIInChI=1S/C39H59N8O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-25-31(46-35-23-30(24-40)20-21-43-35)26-53-56(50,51)54-27-33-36(48)37(49)39(28-41,55-33)34-19-18-32-38(42)44-29-45-47(32)34/h18-21,23,29,31,33,36-37,48-49H,2-17,22,25-27H2,1H3,(H,43,46)(H,50,51)(H2,42,44,45)/t31-,33-,36-,37-,39+/m1/s1
InChIKeyIOKVKXICXUHFRD-NEDVMLRLSA-N
MW798.92 g/mol
LogP6.31
Rot. Bonds28

About [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate

[(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 166595722) has the molecular formula C39H59N8O8P and a molecular weight of 798.92 g/mol. Its IUPAC name is [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID166595722
Molecular FormulaC39H59N8O8P
Molecular Weight798.92 g/mol
Exact Mass798.42
IUPAC Name[(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Nc1cc(C#N)ccn1
InChIInChI=1S/C39H59N8O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-25-31(46-35-23-30(24-40)20-21-43-35)26-53-56(50,51)54-27-33-36(48)37(49)39(28-41,55-33)34-19-18-32-38(42)44-29-45-47(32)34/h18-21,23,29,31,33,36-37,48-49H,2-17,22,25-27H2,1H3,(H,43,46)(H,50,51)(H2,42,44,45)/t31-,33-,36-,37-,39+/m1/s1
InChIKeyIOKVKXICXUHFRD-NEDVMLRLSA-N
XLogP6.31
TPSA243.39 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.92
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate (CID 166595722) is [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Nc1cc(C#N)ccn1.
What is the InChIKey of [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is IOKVKXICXUHFRD-NEDVMLRLSA-N. The full InChI is InChI=1S/C39H59N8O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-25-31(46-35-23-30(24-40)20-21-43-35)26-53-56(50,51)54-27-33-36(48)37(49)39(28-41,55-33)34-19-18-32-38(42)44-29-45-47(32)34/h18-21,23,29,31,33,36-37,48-49H,2-17,22,25-27H2,1H3,(H,43,46)(H,50,51)(H2,42,44,45)/t31-,33-,36-,37-,39+/m1/s1.
What are the key properties of [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
[(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 798.92 g/mol, XLogP of 6.31, 28 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[(4-cyano-2-pyridinyl)amino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 166595722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).