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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate

C52H71N12O13P — CID 177254884

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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate (PubChem CID 177254884) has the molecular formula C52H71N12O13P and a molecular weight of 1103.18 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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate
• PubChem CID: 177254884
• Molecular Formula: C52H71N12O13P
• Molecular Weight: 1103.18 g/mol
• Exact Mass: 1102.50
• 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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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)Oc1cnc(C#N)c(OC)c1
• InChI: InChI=1S/C52H71N12O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-71-27-36(75-35-24-40(70-2)37(25-53)58-26-35)28-72-78(69,73-29-41-45(65)47(67)51(31-54,76-41)43-21-19-38-49(56)59-33-61-63(38)43)74-30-42-46(66)48(68)52(32-55,77-42)44-22-20-39-50(57)60-34-62-64(39)44/h19-22,24,26,33-34,36,41-42,45-48,65-68H,3-18,23,27-30H2,1-2H3,(H2,56,59,61)(H2,57,60,62)/t36-,41-,42-,45-,46-,47-,48-,51+,52+/m1/s1
• InChIKey: RSUMYRMGXCKJKE-KJVNBNBXSA-N
• XLogP: 5.47
• TPSA: 368.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1103.18
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate (CID 177254884) 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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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)Oc1cnc(C#N)c(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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate?

The InChIKey is RSUMYRMGXCKJKE-KJVNBNBXSA-N. The full InChI is InChI=1S/C52H71N12O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-71-27-36(75-35-24-40(70-2)37(25-53)58-26-35)28-72-78(69,73-29-41-45(65)47(67)51(31-54,76-41)43-21-19-38-49(56)59-33-61-63(38)43)74-30-42-46(66)48(68)52(32-55,77-42)44-22-20-39-50(57)60-34-62-64(39)44/h19-22,24,26,33-34,36,41-42,45-48,65-68H,3-18,23,27-30H2,1-2H3,(H2,56,59,61)(H2,57,60,62)/t36-,41-,42-,45-,46-,47-,48-,51+,52+/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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate has a molecular weight of 1103.18 g/mol, XLogP of 5.47, 33 rotatable bonds, 6 hydrogen bond donors, and 25 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-[(6-cyano-5-methoxy-3-pyridinyl)oxy]-3-octadecoxypropyl] phosphate is sourced from PubChem (CID 177254884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).