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

C40H61FN5O9P — CID 163433582

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-fluorophenyl)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)OCc1cccc(F)c1
InChIInChI=1S/C40H61FN5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-51-26-33(52-25-31-19-18-20-32(41)24-31)27-53-56(49,50)54-28-35-37(47)38(48)40(29-42,55-35)36-22-21-34-39(43)44-30-45-46(34)36/h18-22,24,30,33,35,37-38,47-48H,2-17,23,25-28H2,1H3,(H,49,50)(H2,43,44,45)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyASNSOGDGAMGHMS-RTZKIGCUSA-N
MW805.93 g/mol
LogP7.29
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-fluorophenyl)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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163433582) has the molecular formula C40H61FN5O9P and a molecular weight of 805.93 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-fluorophenyl)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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163433582
Molecular FormulaC40H61FN5O9P
Molecular Weight805.93 g/mol
Exact Mass805.42
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-fluorophenyl)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)OCc1cccc(F)c1
InChIInChI=1S/C40H61FN5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-51-26-33(52-25-31-19-18-20-32(41)24-31)27-53-56(49,50)54-28-35-37(47)38(48)40(29-42,55-35)36-22-21-34-39(43)44-30-45-46(34)36/h18-22,24,30,33,35,37-38,47-48H,2-17,23,25-28H2,1H3,(H,49,50)(H2,43,44,45)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyASNSOGDGAMGHMS-RTZKIGCUSA-N
XLogP7.29
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.93
LogP ≤ 57.29
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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163433582) 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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)OCc1cccc(F)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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is ASNSOGDGAMGHMS-RTZKIGCUSA-N. The full InChI is InChI=1S/C40H61FN5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-51-26-33(52-25-31-19-18-20-32(41)24-31)27-53-56(49,50)54-28-35-37(47)38(48)40(29-42,55-35)36-22-21-34-39(43)44-30-45-46(34)36/h18-22,24,30,33,35,37-38,47-48H,2-17,23,25-28H2,1H3,(H,49,50)(H2,43,44,45)/t33-,35-,37-,38-,40+/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-fluorophenyl)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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 805.93 g/mol, XLogP of 7.29, 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-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163433582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).