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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate

C55H76N11O13P — CID 177254892

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-(4-cyano-3-propan-2-yloxyphenoxy)-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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate (PubChem CID 177254892) has the molecular formula C55H76N11O13P and a molecular weight of 1130.25 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-(4-cyano-3-propan-2-yloxyphenoxy)-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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate
• PubChem CID: 177254892
• Molecular Formula: C55H76N11O13P
• Molecular Weight: 1130.25 g/mol
• Exact Mass: 1129.54
• 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-(4-cyano-3-propan-2-yloxyphenoxy)-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)Oc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C55H76N11O13P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-72-29-40(77-39-21-20-38(28-56)43(27-39)76-37(2)3)30-73-80(71,74-31-44-48(67)50(69)54(33-57,78-44)46-24-22-41-52(59)61-35-63-65(41)46)75-32-45-49(68)51(70)55(34-58,79-45)47-25-23-42-53(60)62-36-64-66(42)47/h20-25,27,35-37,40,44-45,48-51,67-70H,4-19,26,29-32H2,1-3H3,(H2,59,61,63)(H2,60,62,64)/t40-,44-,45-,48-,49-,50-,51-,54+,55+/m1/s1
• InChIKey: KJMSCGLGTDBGHN-UJUFDXQESA-N
• XLogP: 6.86
• TPSA: 355.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1130.25
LogP ≤ 5	6.86
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-(4-cyano-3-propan-2-yloxyphenoxy)-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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate (CID 177254892) 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-(4-cyano-3-propan-2-yloxyphenoxy)-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-(4-cyano-3-propan-2-yloxyphenoxy)-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-(4-cyano-3-propan-2-yloxyphenoxy)-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)Oc1ccc(C#N)c(OC(C)C)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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate?

The InChIKey is KJMSCGLGTDBGHN-UJUFDXQESA-N. The full InChI is InChI=1S/C55H76N11O13P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-72-29-40(77-39-21-20-38(28-56)43(27-39)76-37(2)3)30-73-80(71,74-31-44-48(67)50(69)54(33-57,78-44)46-24-22-41-52(59)61-35-63-65(41)46)75-32-45-49(68)51(70)55(34-58,79-45)47-25-23-42-53(60)62-36-64-66(42)47/h20-25,27,35-37,40,44-45,48-51,67-70H,4-19,26,29-32H2,1-3H3,(H2,59,61,63)(H2,60,62,64)/t40-,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-(4-cyano-3-propan-2-yloxyphenoxy)-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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate has a molecular weight of 1130.25 g/mol, XLogP of 6.86, 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-(4-cyano-3-propan-2-yloxyphenoxy)-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).