[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate

C41H64N5O9P — CID 163260106

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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OCc1ccccc1)C(C)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H64N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-51-28-35(52-27-33-22-19-18-20-23-33)32(2)55-56(49,50)53-29-36-38(47)39(48)41(30-42,54-36)37-25-24-34-40(43)44-31-45-46(34)37/h18-20,22-25,31-32,35-36,38-39,47-48H,3-17,21,26-29H2,1-2H3,(H,49,50)(H2,43,44,45)/t32?,35-,36-,38-,39-,41+/m1/s1
InChIKeyWVXSJIXCZYMOGZ-VBUJCDCESA-N
MW801.96 g/mol
LogP7.54
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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate (PubChem CID 163260106) has the molecular formula C41H64N5O9P and a molecular weight of 801.96 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate
PubChem CID163260106
Molecular FormulaC41H64N5O9P
Molecular Weight801.96 g/mol
Exact Mass801.44
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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OCc1ccccc1)C(C)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H64N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-51-28-35(52-27-33-22-19-18-20-23-33)32(2)55-56(49,50)53-29-36-38(47)39(48)41(30-42,54-36)37-25-24-34-40(43)44-31-45-46(34)37/h18-20,22-25,31-32,35-36,38-39,47-48H,3-17,21,26-29H2,1-2H3,(H,49,50)(H2,43,44,45)/t32?,35-,36-,38-,39-,41+/m1/s1
InChIKeyWVXSJIXCZYMOGZ-VBUJCDCESA-N
XLogP7.54
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.96
LogP ≤ 57.54
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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate (CID 163260106) 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@@H](OCc1ccccc1)C(C)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate?
The InChIKey is WVXSJIXCZYMOGZ-VBUJCDCESA-N. The full InChI is InChI=1S/C41H64N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-51-28-35(52-27-33-22-19-18-20-23-33)32(2)55-56(49,50)53-29-36-38(47)39(48)41(30-42,54-36)37-25-24-34-40(43)44-31-45-46(34)37/h18-20,22-25,31-32,35-36,38-39,47-48H,3-17,21,26-29H2,1-2H3,(H,49,50)(H2,43,44,45)/t32?,35-,36-,38-,39-,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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate has a molecular weight of 801.96 g/mol, XLogP of 7.54, 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 [(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] hydrogen phosphate is sourced from PubChem (CID 163260106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).