[(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-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C42H62FN6O9P — CID 163259926

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-cyano-5-fluoro-4-methylphenyl)methoxy]-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)OCc1cc(F)c(C)c(C#N)c1
InChIInChI=1S/C42H62FN6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-26-34(55-25-32-22-33(24-44)31(2)35(43)23-32)27-56-59(52,53)57-28-37-39(50)40(51)42(29-45,58-37)38-20-19-36-41(46)47-30-48-49(36)38/h19-20,22-23,30,34,37,39-40,50-51H,3-18,21,25-28H2,1-2H3,(H,52,53)(H2,46,47,48)/t34-,37-,39-,40-,42+/m1/s1
InChIKeyQIAGEASERUDAHA-YBLLNFHUSA-N
MW844.96 g/mol
LogP7.47
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-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163259926) has the molecular formula C42H62FN6O9P and a molecular weight of 844.96 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 [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163259926
Molecular FormulaC42H62FN6O9P
Molecular Weight844.96 g/mol
Exact Mass844.43
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 [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-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)OCc1cc(F)c(C)c(C#N)c1
InChIInChI=1S/C42H62FN6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-26-34(55-25-32-22-33(24-44)31(2)35(43)23-32)27-56-59(52,53)57-28-37-39(50)40(51)42(29-45,58-37)38-20-19-36-41(46)47-30-48-49(36)38/h19-20,22-23,30,34,37,39-40,50-51H,3-18,21,25-28H2,1-2H3,(H,52,53)(H2,46,47,48)/t34-,37-,39-,40-,42+/m1/s1
InChIKeyQIAGEASERUDAHA-YBLLNFHUSA-N
XLogP7.47
TPSA227.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163259926) 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-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-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)OCc1cc(F)c(C)c(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 [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is QIAGEASERUDAHA-YBLLNFHUSA-N. The full InChI is InChI=1S/C42H62FN6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-54-26-34(55-25-32-22-33(24-44)31(2)35(43)23-32)27-56-59(52,53)57-28-37-39(50)40(51)42(29-45,58-37)38-20-19-36-41(46)47-30-48-49(36)38/h19-20,22-23,30,34,37,39-40,50-51H,3-18,21,25-28H2,1-2H3,(H,52,53)(H2,46,47,48)/t34-,37-,39-,40-,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 [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-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-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 844.96 g/mol, XLogP of 7.47, 29 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 [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163259926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).