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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate

C53H72N11O12P — CID 177254856

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-cyanophenyl)methoxy]-3-octadecoxypropyl] 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254856) has the molecular formula C53H72N11O12P and a molecular weight of 1086.20 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-cyanophenyl)methoxy]-3-octadecoxypropyl] 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate
• PubChem CID: 177254856
• Molecular Formula: C53H72N11O12P
• Molecular Weight: 1086.20 g/mol
• Exact Mass: 1085.51
• 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[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)OCc1cccc(C#N)c1
• InChI: InChI=1S/C53H72N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-70-29-39(71-28-38-20-18-19-37(26-38)27-54)30-72-77(69,73-31-42-46(65)48(67)52(33-55,75-42)44-23-21-40-50(57)59-35-61-63(40)44)74-32-43-47(66)49(68)53(34-56,76-43)45-24-22-41-51(58)60-36-62-64(41)45/h18-24,26,35-36,39,42-43,46-49,65-68H,2-17,25,28-32H2,1H3,(H2,57,59,61)(H2,58,60,62)/t39-,42-,43-,46-,47-,48-,49-,52+,53+/m1/s1
• InChIKey: HUAAYRLCGJFXFX-SNSHNNFSSA-N
• XLogP: 6.21
• TPSA: 346.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1086.20
LogP ≤ 5	6.21
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': '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-cyanophenyl)methoxy]-3-octadecoxypropyl] 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate (CID 177254856) 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-cyanophenyl)methoxy]-3-octadecoxypropyl] 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-cyanophenyl)methoxy]-3-octadecoxypropyl] 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate is CCCCCCCCCCCCCCCCCCOC[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)OCc1cccc(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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate?

The InChIKey is HUAAYRLCGJFXFX-SNSHNNFSSA-N. The full InChI is InChI=1S/C53H72N11O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-70-29-39(71-28-38-20-18-19-37(26-38)27-54)30-72-77(69,73-31-42-46(65)48(67)52(33-55,75-42)44-23-21-40-50(57)59-35-61-63(40)44)74-32-43-47(66)49(68)53(34-56,76-43)45-24-22-41-51(58)60-36-62-64(41)45/h18-24,26,35-36,39,42-43,46-49,65-68H,2-17,25,28-32H2,1H3,(H2,57,59,61)(H2,58,60,62)/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-cyanophenyl)methoxy]-3-octadecoxypropyl] 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1086.20 g/mol, XLogP of 6.21, 33 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-cyanophenyl)methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).