[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C40H64FN4O9P — CID 170092049

IUPAC[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cccc(F)c1
InChIInChI=1S/C40H64FN4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-50-27-33(51-26-31-20-19-21-32(41)25-31)28-52-55(48,49)53-29-35-37(46)38(47)40(2,54-35)36-23-22-34-39(42)43-30-44-45(34)36/h19-23,25,30,33,35,37-38,46-47H,3-18,24,26-29H2,1-2H3,(H,48,49)(H2,42,43,44)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyPHNQOAZQVSTQTP-RTZKIGCUSA-N
MW794.94 g/mol
LogP7.78
Rot. Bonds29

About [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170092049) has the molecular formula C40H64FN4O9P and a molecular weight of 794.94 g/mol. Its IUPAC name is [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID170092049
Molecular FormulaC40H64FN4O9P
Molecular Weight794.94 g/mol
Exact Mass794.44
IUPAC Name[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cccc(F)c1
InChIInChI=1S/C40H64FN4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-50-27-33(51-26-31-20-19-21-32(41)25-31)28-52-55(48,49)53-29-35-37(46)38(47)40(2,54-35)36-23-22-34-39(42)43-30-44-45(34)36/h19-23,25,30,33,35,37-38,46-47H,3-18,24,26-29H2,1-2H3,(H,48,49)(H2,42,43,44)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyPHNQOAZQVSTQTP-RTZKIGCUSA-N
XLogP7.78
TPSA180.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Related Compounds

[(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-[(3,5-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170089646
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (3-octadecoxy-2-phenylmethoxypropyl) hydrogen phosphate
CID 170089975
[(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-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-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 170089563
[(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090195
[(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-[(5-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170243263
[(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-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090789
[(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-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170094325
[(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-[(5-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090892
[(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
[(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-[(4-chloro-3-cyano-5-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163260061

Frequently Asked Questions

What is the IUPAC name of [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170092049) is [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cccc(F)c1.
What is the InChIKey of [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is PHNQOAZQVSTQTP-RTZKIGCUSA-N. The full InChI is InChI=1S/C40H64FN4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-50-27-33(51-26-31-20-19-21-32(41)25-31)28-52-55(48,49)53-29-35-37(46)38(47)40(2,54-35)36-23-22-34-39(42)43-30-44-45(34)36/h19-23,25,30,33,35,37-38,46-47H,3-18,24,26-29H2,1-2H3,(H,48,49)(H2,42,43,44)/t33-,35-,37-,38-,40+/m1/s1.
What are the key properties of [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
[(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 794.94 g/mol, XLogP of 7.78, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170092049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).