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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate

C53H75N10O13P — CID 177254842

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-methoxyphenyl)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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254842) has the molecular formula C53H75N10O13P and a molecular weight of 1091.21 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-methoxyphenyl)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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate
• PubChem CID: 177254842
• Molecular Formula: C53H75N10O13P
• Molecular Weight: 1091.21 g/mol
• Exact Mass: 1090.53
• 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-methoxyphenyl)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(OC)c1
• InChI: InChI=1S/C53H75N10O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-70-29-39(71-28-37-20-19-21-38(27-37)69-2)30-72-77(68,73-31-42-46(64)48(66)52(33-54,75-42)44-24-22-40-50(56)58-35-60-62(40)44)74-32-43-47(65)49(67)53(34-55,76-43)45-25-23-41-51(57)59-36-61-63(41)45/h19-25,27,35-36,39,42-43,46-49,64-67H,3-18,26,28-32H2,1-2H3,(H2,56,58,60)(H2,57,59,61)/t39-,42-,43-,46-,47-,48-,49-,52+,53+/m1/s1
• InChIKey: YCQUHYSIRVDHOR-SNSHNNFSSA-N
• XLogP: 6.35
• TPSA: 331.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1091.21
LogP ≤ 5	6.35
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-methoxyphenyl)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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate (CID 177254842) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate?

The InChIKey is YCQUHYSIRVDHOR-SNSHNNFSSA-N. The full InChI is InChI=1S/C53H75N10O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-70-29-39(71-28-37-20-19-21-38(27-37)69-2)30-72-77(68,73-31-42-46(64)48(66)52(33-54,75-42)44-24-22-40-50(56)58-35-60-62(40)44)74-32-43-47(65)49(67)53(34-55,76-43)45-25-23-41-51(57)59-36-61-63(41)45/h19-25,27,35-36,39,42-43,46-49,64-67H,3-18,26,28-32H2,1-2H3,(H2,56,58,60)(H2,57,59,61)/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-methoxyphenyl)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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1091.21 g/mol, XLogP of 6.35, 34 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-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).