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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate

C55H77N10O12P — CID 177254939

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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate (PubChem CID 177254939) has the molecular formula C55H77N10O12P and a molecular weight of 1101.25 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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate
• PubChem CID: 177254939
• Molecular Formula: C55H77N10O12P
• Molecular Weight: 1101.25 g/mol
• Exact Mass: 1100.55
• 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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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)OCc1ccc2c(c1)CCC2
• InChI: InChI=1S/C55H77N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-71-30-41(72-29-38-21-22-39-19-18-20-40(39)28-38)31-73-78(70,74-32-44-48(66)50(68)54(34-56,76-44)46-25-23-42-52(58)60-36-62-64(42)46)75-33-45-49(67)51(69)55(35-57,77-45)47-26-24-43-53(59)61-37-63-65(43)47/h21-26,28,36-37,41,44-45,48-51,66-69H,2-20,27,29-33H2,1H3,(H2,58,60,62)(H2,59,61,63)/t41-,44-,45-,48-,49-,50-,51-,54+,55+/m1/s1
• InChIKey: AZUMFUHZDQGDGH-BGBPDZKVSA-N
• XLogP: 6.83
• TPSA: 322.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1101.25
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate (CID 177254939) 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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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)OCc1ccc2c(c1)CCC2.

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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate?

The InChIKey is AZUMFUHZDQGDGH-BGBPDZKVSA-N. The full InChI is InChI=1S/C55H77N10O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-71-30-41(72-29-38-21-22-39-19-18-20-40(39)28-38)31-73-78(70,74-32-44-48(66)50(68)54(34-56,76-44)46-25-23-42-52(58)60-36-62-64(42)46)75-33-45-49(67)51(69)55(35-57,77-45)47-26-24-43-53(59)61-37-63-65(43)47/h21-26,28,36-37,41,44-45,48-51,66-69H,2-20,27,29-33H2,1H3,(H2,58,60,62)(H2,59,61,63)/t41-,44-,45-,48-,49-,50-,51-,54+,55+/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-(2,3-dihydro-1H-inden-5-ylmethoxy)-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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate has a molecular weight of 1101.25 g/mol, XLogP of 6.83, 33 rotatable bonds, 6 hydrogen bond donors, and 22 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-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).