[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate

C40H61FN5O7P — CID 167477881

IUPAC[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C40H61FN5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-49-28-35(50-27-33-23-32(26-42)24-34(41)25-33)29-51-54(47,48)52-30-40(2)21-20-38(53-40)36-18-19-37-39(43)44-31-45-46(36)37/h18-19,23-25,31,35,38H,3-17,20-22,27-30H2,1-2H3,(H,47,48)(H2,43,44,45)/t35?,38?,40-/m0/s1
InChIKeyRPVNKWQETYJKHA-OUURPWKWSA-N
MW773.93 g/mol
LogP9.54
Rot. Bonds28

About [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate

[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate (PubChem CID 167477881) has the molecular formula C40H61FN5O7P and a molecular weight of 773.93 g/mol. Its IUPAC name is [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate
PubChem CID167477881
Molecular FormulaC40H61FN5O7P
Molecular Weight773.93 g/mol
Exact Mass773.43
IUPAC Name[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C40H61FN5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-49-28-35(50-27-33-23-32(26-42)24-34(41)25-33)29-51-54(47,48)52-30-40(2)21-20-38(53-40)36-18-19-37-39(43)44-31-45-46(36)37/h18-19,23-25,31,35,38H,3-17,20-22,27-30H2,1-2H3,(H,47,48)(H2,43,44,45)/t35?,38?,40-/m0/s1
InChIKeyRPVNKWQETYJKHA-OUURPWKWSA-N
XLogP9.54
TPSA163.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate;formonitrile
CID 167477777
[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite
CID 167478265
[(2R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite;ethane;methanol
CID 167478264
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-icosoxypropyl] hydrogen phosphate
CID 167002447
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphate
CID 170094063
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]docosyl] hydrogen phosphate
CID 174043561
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-nonadecoxypropyl] hydrogen phosphate
CID 170090895
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 170090790
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate
CID 167478087
[(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-cyano-5-fluorophenyl)methoxy]-3-tetradecoxypropyl] hydrogen phosphate
CID 167002111
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-N-[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl]-N-methylphosphonamidic acid;formonitrile
CID 167478013
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]pentadecyl] hydrogen phosphate
CID 174084097

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate (CID 167477881) is [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC[C@]1(C)CCC(c2ccc3c(N)ncnn23)O1)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate?
The InChIKey is RPVNKWQETYJKHA-OUURPWKWSA-N. The full InChI is InChI=1S/C40H61FN5O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-49-28-35(50-27-33-23-32(26-42)24-34(41)25-33)29-51-54(47,48)52-30-40(2)21-20-38(53-40)36-18-19-37-39(43)44-31-45-46(36)37/h18-19,23-25,31,35,38H,3-17,20-22,27-30H2,1-2H3,(H,47,48)(H2,43,44,45)/t35?,38?,40-/m0/s1.
What are the key properties of [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate?
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate has a molecular weight of 773.93 g/mol, XLogP of 9.54, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167477881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).