bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate

C53H69FN11O12P — CID 177254942

About bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate

bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate (PubChem CID 177254942) has the molecular formula C53H69FN11O12P and a molecular weight of 1102.17 g/mol. Its IUPAC name is bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate.

Molecular Properties

• Compound Name: bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate
• PubChem CID: 177254942
• Molecular Formula: C53H69FN11O12P
• Molecular Weight: 1102.17 g/mol
• Exact Mass: 1101.48
• IUPAC Name: bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C53H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-71-28-39(72-27-37-23-36(26-55)24-38(54)25-37)29-73-78(70,74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44)75-31-43-47(67)49(69)53(33-57,77-43)45-21-19-41-51(59)61-35-63-65(41)45/h9-10,18-21,23-25,34-35,39,42-43,46-49,66-69H,2-8,11-17,22,27-31H2,1H3,(H2,58,60,62)(H2,59,61,63)/b10-9-/t39-,42-,43-,46-,47-,48-,49-,52+,53+/m1/s1
• InChIKey: GZTCRCVZMPSKMW-NXZUTGCPSA-N
• XLogP: 6.12
• TPSA: 346.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1102.17
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate?

The IUPAC name of bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate (CID 177254942) is bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate.

What is the SMILES notation for bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate?

The canonical SMILES for bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate?

The InChIKey is GZTCRCVZMPSKMW-NXZUTGCPSA-N. The full InChI is InChI=1S/C53H69FN11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-71-28-39(72-27-37-23-36(26-55)24-38(54)25-37)29-73-78(70,74-30-42-46(66)48(68)52(32-56,76-42)44-20-18-40-50(58)60-34-62-64(40)44)75-31-43-47(67)49(69)53(33-57,77-43)45-21-19-41-51(59)61-35-63-65(41)45/h9-10,18-21,23-25,34-35,39,42-43,46-49,66-69H,2-8,11-17,22,27-31H2,1H3,(H2,58,60,62)(H2,59,61,63)/b10-9-/t39-,42-,43-,46-,47-,48-,49-,52+,53+/m1/s1.

What are the key properties of bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate?

bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate has a molecular weight of 1102.17 g/mol, XLogP of 6.12, 32 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(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-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate is sourced from PubChem (CID 177254942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).