[(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

C39H63N6O10P — CID 163682573

About [(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

[(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 (PubChem CID 163682573) has the molecular formula C39H63N6O10P and a molecular weight of 806.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163682573
• Molecular Formula: C39H63N6O10P
• Molecular Weight: 806.94 g/mol
• Exact Mass: 806.43
• IUPAC Name: [(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
• SMILES: [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)Oc3cccc(OC)n3)[C@@H](O)[C@H]2O)[nH]1
• InChI: InChI=1S/C39H63N6O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-51-25-30(54-35-21-19-20-34(45-35)50-2)26-52-56(48,49)53-27-32-36(46)37(47)39(28-40,55-32)33-23-22-31(44-33)38(42)43-29-41/h19-23,29-30,32,36-37,44,46-47H,3-18,24-27H2,1-2H3,(H,48,49)(H3,41,42,43)/t30-,32-,36-,37-,39+/m1/s1
• InChIKey: JMAYSNJQBSNYGX-WFQPLXKISA-N
• XLogP: 6.43
• TPSA: 247.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	806.94
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is [H]/N=C/N=C(\N)c1ccc([C@]2(C#N)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)Oc3cccc(OC)n3)[C@@H](O)[C@H]2O)[nH]1.

What is the InChIKey of [(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?

The InChIKey is JMAYSNJQBSNYGX-WFQPLXKISA-N. The full InChI is InChI=1S/C39H63N6O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-51-25-30(54-35-21-19-20-34(45-35)50-2)26-52-56(48,49)53-27-32-36(46)37(47)39(28-40,55-32)33-23-22-31(44-33)38(42)43-29-41/h19-23,29-30,32,36-37,44,46-47H,3-18,24-27H2,1-2H3,(H,48,49)(H3,41,42,43)/t30-,32-,36-,37-,39+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 806.94 g/mol, XLogP of 6.43, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163682573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).