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

C44H66FN6O9P — CID 163260092

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-propylphenyl)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(CCC)c(C#N)c1
InChIInChI=1S/C44H66FN6O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-56-28-35(57-27-33-24-34(26-46)36(20-4-2)37(45)25-33)29-58-61(54,55)59-30-39-41(52)42(53)44(31-47,60-39)40-22-21-38-43(48)49-32-50-51(38)40/h21-22,24-25,32,35,39,41-42,52-53H,3-20,23,27-30H2,1-2H3,(H,54,55)(H2,48,49,50)/t35-,39-,41-,42-,44+/m1/s1
InChIKeyMHHNNECBDHOWJM-AYPGNLOOSA-N
MW873.02 g/mol
LogP8.11
Rot. Bonds31

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-propylphenyl)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-propylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260092) has the molecular formula C44H66FN6O9P and a molecular weight of 873.02 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-propylphenyl)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-propylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163260092
Molecular FormulaC44H66FN6O9P
Molecular Weight873.02 g/mol
Exact Mass872.46
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-propylphenyl)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(CCC)c(C#N)c1
InChIInChI=1S/C44H66FN6O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-56-28-35(57-27-33-24-34(26-46)36(20-4-2)37(45)25-33)29-58-61(54,55)59-30-39-41(52)42(53)44(31-47,60-39)40-22-21-38-43(48)49-32-50-51(38)40/h21-22,24-25,32,35,39,41-42,52-53H,3-20,23,27-30H2,1-2H3,(H,54,55)(H2,48,49,50)/t35-,39-,41-,42-,44+/m1/s1
InChIKeyMHHNNECBDHOWJM-AYPGNLOOSA-N
XLogP8.11
TPSA227.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.02
LogP ≤ 58.11
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-propylphenyl)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-propylphenyl)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-propylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163260092) 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-propylphenyl)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-propylphenyl)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-propylphenyl)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(CCC)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-propylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is MHHNNECBDHOWJM-AYPGNLOOSA-N. The full InChI is InChI=1S/C44H66FN6O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-56-28-35(57-27-33-24-34(26-46)36(20-4-2)37(45)25-33)29-58-61(54,55)59-30-39-41(52)42(53)44(31-47,60-39)40-22-21-38-43(48)49-32-50-51(38)40/h21-22,24-25,32,35,39,41-42,52-53H,3-20,23,27-30H2,1-2H3,(H,54,55)(H2,48,49,50)/t35-,39-,41-,42-,44+/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-propylphenyl)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-propylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 873.02 g/mol, XLogP of 8.11, 31 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-propylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).