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-methoxy-3-octadecoxypropyl] phosphate

C46H69N10O12P — CID 177254923

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-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-methoxy-3-octadecoxypropyl] phosphate (PubChem CID 177254923) has the molecular formula C46H69N10O12P and a molecular weight of 985.09 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-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-methoxy-3-octadecoxypropyl] phosphate
• PubChem CID: 177254923
• Molecular Formula: C46H69N10O12P
• Molecular Weight: 985.09 g/mol
• Exact Mass: 984.48
• 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-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)OC
• InChI: InChI=1S/C46H69N10O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-63-24-32(62-2)25-64-69(61,65-26-35-39(57)41(59)45(28-47,67-35)37-21-19-33-43(49)51-30-53-55(33)37)66-27-36-40(58)42(60)46(29-48,68-36)38-22-20-34-44(50)52-31-54-56(34)38/h19-22,30-32,35-36,39-42,57-60H,3-18,23-27H2,1-2H3,(H2,49,51,53)(H2,50,52,54)/t32-,35-,36-,39-,40-,41-,42-,45+,46+/m1/s1
• InChIKey: PPTSACOHHWRIIP-RZZFEEDUSA-N
• XLogP: 4.77
• TPSA: 322.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.09
LogP ≤ 5	4.77
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-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-methoxy-3-octadecoxypropyl] phosphate (CID 177254923) 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-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-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-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)OC.

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-methoxy-3-octadecoxypropyl] phosphate?

The InChIKey is PPTSACOHHWRIIP-RZZFEEDUSA-N. The full InChI is InChI=1S/C46H69N10O12P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-63-24-32(62-2)25-64-69(61,65-26-35-39(57)41(59)45(28-47,67-35)37-21-19-33-43(49)51-30-53-55(33)37)66-27-36-40(58)42(60)46(29-48,68-36)38-22-20-34-44(50)52-31-54-56(34)38/h19-22,30-32,35-36,39-42,57-60H,3-18,23-27H2,1-2H3,(H2,49,51,53)(H2,50,52,54)/t32-,35-,36-,39-,40-,41-,42-,45+,46+/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-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-methoxy-3-octadecoxypropyl] phosphate has a molecular weight of 985.09 g/mol, XLogP of 4.77, 31 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-methoxy-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).