[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile

C40H64N7O7P — CID 167478122

About [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile

[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile (PubChem CID 167478122) has the molecular formula C40H64N7O7P and a molecular weight of 785.97 g/mol. Its IUPAC name is [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile.

Molecular Properties

• Compound Name: [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile
• PubChem CID: 167478122
• Molecular Formula: C40H64N7O7P
• Molecular Weight: 785.97 g/mol
• Exact Mass: 785.46
• IUPAC Name: [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile
• SMILES: C#N.CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1CCC(c2ccc3n2NCN=C3N)O1)OCc1ccc(C#N)nc1
• InChI: InChI=1S/C39H63N6O7P.CHN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-48-28-35(49-27-32-18-19-33(25-40)42-26-32)30-51-53(46,47)50-29-34-20-23-38(52-34)36-21-22-37-39(41)43-31-44-45(36)37;1-2/h18-19,21-22,26,34-35,38,44H,2-17,20,23-24,27-31H2,1H3,(H2,41,43)(H,46,47);1H
• InChIKey: XOYUFNGRDFLVSW-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 199.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.97
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

The IUPAC name of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile (CID 167478122) is [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile.

What is the SMILES notation for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

The canonical SMILES for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile is C#N.CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1CCC(c2ccc3n2NCN=C3N)O1)OCc1ccc(C#N)nc1.

What is the InChIKey of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

The InChIKey is XOYUFNGRDFLVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N6O7P.CHN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-48-28-35(49-27-32-18-19-33(25-40)42-26-32)30-51-53(46,47)50-29-34-20-23-38(52-34)36-21-22-37-39(41)43-31-44-45(36)37;1-2/h18-19,21-22,26,34-35,38,44H,2-17,20,23-24,27-31H2,1H3,(H2,41,43)(H,46,47);1H.

What are the key properties of [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile?

[5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile has a molecular weight of 785.97 g/mol, XLogP of 8.33, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile is sourced from PubChem (CID 167478122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).