[(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-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate

C41H63ClFN6O8P — CID 163260027

IUPAC[(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-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C41H63ClFN6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-32(48(2)25-31-19-20-34(43)33(42)24-31)27-55-58(52,53)56-28-36-38(50)39(51)41(29-44,57-36)37-22-21-35-40(45)46-30-47-49(35)37/h19-22,24,30,32,36,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53)(H2,45,46,47)/t32-,36-,38-,39-,41+/m1/s1
InChIKeyCZAPKCQJCAOAFV-ZNFKZMAOSA-N
MW853.41 g/mol
LogP7.86
Rot. Bonds29

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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260027) has the molecular formula C41H63ClFN6O8P and a molecular weight of 853.41 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163260027
Molecular FormulaC41H63ClFN6O8P
Molecular Weight853.41 g/mol
Exact Mass852.41
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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C41H63ClFN6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-32(48(2)25-31-19-20-34(43)33(42)24-31)27-55-58(52,53)56-28-36-38(50)39(51)41(29-44,57-36)37-22-21-35-40(45)46-30-47-49(35)37/h19-22,24,30,32,36,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53)(H2,45,46,47)/t32-,36-,38-,39-,41+/m1/s1
InChIKeyCZAPKCQJCAOAFV-ZNFKZMAOSA-N
XLogP7.86
TPSA197.92 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.41
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(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-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate (CID 163260027) 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)N(C)Cc1ccc(F)c(Cl)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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is CZAPKCQJCAOAFV-ZNFKZMAOSA-N. The full InChI is InChI=1S/C41H63ClFN6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-54-26-32(48(2)25-31-19-20-34(43)33(42)24-31)27-55-58(52,53)56-28-36-38(50)39(51)41(29-44,57-36)37-22-21-35-40(45)46-30-47-49(35)37/h19-22,24,30,32,36,38-39,50-51H,3-18,23,25-28H2,1-2H3,(H,52,53)(H2,45,46,47)/t32-,36-,38-,39-,41+/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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 853.41 g/mol, XLogP of 7.86, 29 rotatable bonds, 4 hydrogen bond donors, and 13 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 [(2R)-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).