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-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate

C54H74N11O13P — CID 177254864

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-4-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-cyano-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254864) has the molecular formula C54H74N11O13P and a molecular weight of 1116.22 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-4-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-cyano-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate
• PubChem CID: 177254864
• Molecular Formula: C54H74N11O13P
• Molecular Weight: 1116.22 g/mol
• Exact Mass: 1115.52
• 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-4-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)OCc1ccc(OC)c(C#N)c1
• InChI: InChI=1S/C54H74N11O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-72-29-39(73-28-37-19-22-42(71-2)38(26-37)27-55)30-74-79(70,75-31-43-47(66)49(68)53(33-56,77-43)45-23-20-40-51(58)60-35-62-64(40)45)76-32-44-48(67)50(69)54(34-57,78-44)46-24-21-41-52(59)61-36-63-65(41)46/h19-24,26,35-36,39,43-44,47-50,66-69H,3-18,25,28-32H2,1-2H3,(H2,58,60,62)(H2,59,61,63)/t39-,43-,44-,47-,48-,49-,50-,53+,54+/m1/s1
• InChIKey: IMMUNTUFXQZNAI-GNGZWLPCSA-N
• XLogP: 6.22
• TPSA: 355.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.22
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-cyano-4-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-cyano-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate (CID 177254864) 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-4-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-cyano-4-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-cyano-4-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)OCc1ccc(OC)c(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-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate?

The InChIKey is IMMUNTUFXQZNAI-GNGZWLPCSA-N. The full InChI is InChI=1S/C54H74N11O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-72-29-39(73-28-37-19-22-42(71-2)38(26-37)27-55)30-74-79(70,75-31-43-47(66)49(68)53(33-56,77-43)45-23-20-40-51(58)60-35-62-64(40)45)76-32-44-48(67)50(69)54(34-57,78-44)46-24-21-41-52(59)61-36-63-65(41)46/h19-24,26,35-36,39,43-44,47-50,66-69H,3-18,25,28-32H2,1-2H3,(H2,58,60,62)(H2,59,61,63)/t39-,43-,44-,47-,48-,49-,50-,53+,54+/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-4-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-cyano-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1116.22 g/mol, XLogP of 6.22, 34 rotatable bonds, 6 hydrogen bond donors, and 24 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-4-methoxyphenyl)methoxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).