[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate

C41H59FN7O9P — CID 163260149

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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C41H59FN7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-46-40(52)35(55-25-31-21-30(24-43)22-32(42)23-31)27-57-59(53,54)56-26-34-37(50)38(51)41(28-44,58-34)36-19-18-33-39(45)47-29-48-49(33)36/h18-19,21-23,29,34-35,37-38,50-51H,2-17,20,25-27H2,1H3,(H,46,52)(H,53,54)(H2,45,47,48)/t34-,35+,37-,38-,41+/m1/s1
InChIKeyRYENBAIIJQHROI-GZYRZLQQSA-N
MW843.93 g/mol
LogP6.26
Rot. Bonds28

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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate (PubChem CID 163260149) has the molecular formula C41H59FN7O9P and a molecular weight of 843.93 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate
PubChem CID163260149
Molecular FormulaC41H59FN7O9P
Molecular Weight843.93 g/mol
Exact Mass843.41
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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C41H59FN7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-46-40(52)35(55-25-31-21-30(24-43)22-32(42)23-31)27-57-59(53,54)56-26-34-37(50)38(51)41(28-44,58-34)36-19-18-33-39(45)47-29-48-49(33)36/h18-19,21-23,29,34-35,37-38,50-51H,2-17,20,25-27H2,1H3,(H,46,52)(H,53,54)(H2,45,47,48)/t34-,35+,37-,38-,41+/m1/s1
InChIKeyRYENBAIIJQHROI-GZYRZLQQSA-N
XLogP6.26
TPSA247.57 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.93
LogP ≤ 56.26
H-Bond Donors ≤ 55
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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate (CID 163260149) 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCNC(=O)[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate?
The InChIKey is RYENBAIIJQHROI-GZYRZLQQSA-N. The full InChI is InChI=1S/C41H59FN7O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-46-40(52)35(55-25-31-21-30(24-43)22-32(42)23-31)27-57-59(53,54)56-26-34-37(50)38(51)41(28-44,58-34)36-19-18-33-39(45)47-29-48-49(33)36/h18-19,21-23,29,34-35,37-38,50-51H,2-17,20,25-27H2,1H3,(H,46,52)(H,53,54)(H2,45,47,48)/t34-,35+,37-,38-,41+/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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate has a molecular weight of 843.93 g/mol, XLogP of 6.26, 28 rotatable bonds, 5 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 [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-(octadecylamino)-3-oxopropyl] hydrogen phosphate is sourced from PubChem (CID 163260149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).