[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol

C40H66N7O7P — CID 167477903

IUPAC[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol
SMILESC#N.CO.[H]/N=C/N=C(\N)c1ccc(C2CCC(COP(O)OCC(COCCCCCCCCCCCCCCCCCC)Oc3cccc(C#N)n3)O2)[nH]1
InChIInChI=1S/C38H61N6O6P.CHN.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-46-27-33(50-37-20-18-19-31(26-39)43-37)29-48-51(45)47-28-32-21-24-36(49-32)34-22-23-35(44-34)38(41)42-30-40;2*1-2/h18-20,22-23,30,32-33,36,44-45H,2-17,21,24-25,27-29H2,1H3,(H3,40,41,42);1H;2H,1H3
InChIKeyMYSSELNLOMYISA-UHFFFAOYSA-N
MW787.98 g/mol
LogP8.54
Rot. Bonds30

About [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol

[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol (PubChem CID 167477903) has the molecular formula C40H66N7O7P and a molecular weight of 787.98 g/mol. Its IUPAC name is [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol.

Molecular Properties

Compound Name[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol
PubChem CID167477903
Molecular FormulaC40H66N7O7P
Molecular Weight787.98 g/mol
Exact Mass787.48
IUPAC Name[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol
SMILESC#N.CO.[H]/N=C/N=C(\N)c1ccc(C2CCC(COP(O)OCC(COCCCCCCCCCCCCCCCCCC)Oc3cccc(C#N)n3)O2)[nH]1
InChIInChI=1S/C38H61N6O6P.CHN.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-46-27-33(50-37-20-18-19-31(26-39)43-37)29-48-51(45)47-28-32-21-24-36(49-32)34-22-23-35(44-34)38(41)42-30-40;2*1-2/h18-20,22-23,30,32-33,36,44-45H,2-17,21,24-25,27-29H2,1H3,(H3,40,41,42);1H;2H,1H3
InChIKeyMYSSELNLOMYISA-UHFFFAOYSA-N
XLogP8.54
TPSA225.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.98
LogP ≤ 58.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile
CID 167477706
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl [(2R)-2-[(6-methoxy-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163682573
[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol
CID 167477800
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite;ethane
CID 167477509
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane
CID 167477584
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenoxy)methyl]-3-heptadecoxypropyl] hydrogen phosphite
CID 167477610
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4-cyano-3-fluorophenoxy)henicosyl hydrogen phosphite;formonitrile;methanol
CID 167477563
[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol
CID 167478186
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[[4-cyano-3-(1,2,4-triazol-1-yl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167477739
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite;formonitrile
CID 167477722
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-[4-cyano-3-(trifluoromethoxy)phenoxy]henicosyl hydrogen phosphite
CID 167477723
6-pentoxypyridine-2-carbonitrile
CID 64594194

Frequently Asked Questions

What is the IUPAC name of [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol?
The IUPAC name of [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol (CID 167477903) is [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol.
What is the SMILES notation for [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol?
The canonical SMILES for [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol is C#N.CO.[H]/N=C/N=C(\N)c1ccc(C2CCC(COP(O)OCC(COCCCCCCCCCCCCCCCCCC)Oc3cccc(C#N)n3)O2)[nH]1.
What is the InChIKey of [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol?
The InChIKey is MYSSELNLOMYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N6O6P.CHN.CH4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-46-27-33(50-37-20-18-19-31(26-39)43-37)29-48-51(45)47-28-32-21-24-36(49-32)34-22-23-35(44-34)38(41)42-30-40;2*1-2/h18-20,22-23,30,32-33,36,44-45H,2-17,21,24-25,27-29H2,1H3,(H3,40,41,42);1H;2H,1H3.
What are the key properties of [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol?
[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol has a molecular weight of 787.98 g/mol, XLogP of 8.54, 30 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol is sourced from PubChem (CID 167477903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).