[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate

C42H61FN7O9P — CID 163259922

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate (PubChem CID 163259922) has the molecular formula C42H61FN7O9P and a molecular weight of 857.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate
• PubChem CID: 163259922
• Molecular Formula: C42H61FN7O9P
• Molecular Weight: 857.96 g/mol
• Exact Mass: 857.43
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCN(C)C(=O)[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C42H61FN7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-49(2)41(53)36(56-26-32-22-31(25-44)23-33(43)24-32)28-58-60(54,55)57-27-35-38(51)39(52)42(29-45,59-35)37-20-19-34-40(46)47-30-48-50(34)37/h19-20,22-24,30,35-36,38-39,51-52H,3-18,21,26-28H2,1-2H3,(H,54,55)(H2,46,47,48)/t35-,36+,38-,39-,42+/m1/s1
• InChIKey: YDEKOIWWBYUVJY-KBUVCHPISA-N
• XLogP: 6.60
• TPSA: 238.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.96
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate (CID 163259922) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCN(C)C(=O)[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate?

The InChIKey is YDEKOIWWBYUVJY-KBUVCHPISA-N. The full InChI is InChI=1S/C42H61FN7O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-49(2)41(53)36(56-26-32-22-31(25-44)23-33(43)24-32)28-58-60(54,55)57-27-35-38(51)39(52)42(29-45,59-35)37-20-19-34-40(46)47-30-48-50(34)37/h19-20,22-24,30,35-36,38-39,51-52H,3-18,21,26-28H2,1-2H3,(H,54,55)(H2,46,47,48)/t35-,36+,38-,39-,42+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate has a molecular weight of 857.96 g/mol, XLogP of 6.60, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[methyl(octadecyl)amino]-3-oxopropyl] hydrogen phosphate is sourced from PubChem (CID 163259922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).