[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C42H61FN5O9P — CID 163662987

IUPAC[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C42H61FN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-27-35(54-26-33-19-20-36(43)34(24-33)25-44)28-55-58(51,52)56-29-38-40(49)41(50)42(30-45,57-38)39-22-21-37-32(2)46-31-47-48(37)39/h19-22,24,31,35,38,40-41,49-50H,3-18,23,26-29H2,1-2H3,(H,51,52)/t35-,38-,40-,41-,42+/m1/s1
InChIKeyFYLQDYGXOFHLDA-UDLXLUQLSA-N
MW829.95 g/mol
LogP7.89
Rot. Bonds29

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163662987) has the molecular formula C42H61FN5O9P and a molecular weight of 829.95 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID163662987
Molecular FormulaC42H61FN5O9P
Molecular Weight829.95 g/mol
Exact Mass829.42
IUPAC Name[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(C#N)c1
InChIInChI=1S/C42H61FN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-27-35(54-26-33-19-20-36(43)34(24-33)25-44)28-55-58(51,52)56-29-38-40(49)41(50)42(30-45,57-38)39-22-21-37-32(2)46-31-47-48(37)39/h19-22,24,31,35,38,40-41,49-50H,3-18,23,26-29H2,1-2H3,(H,51,52)/t35-,38-,40-,41-,42+/m1/s1
InChIKeyFYLQDYGXOFHLDA-UDLXLUQLSA-N
XLogP7.89
TPSA201.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 57.89
H-Bond Donors ≤ 53
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-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-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-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 163662987) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(C#N)c1.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is FYLQDYGXOFHLDA-UDLXLUQLSA-N. The full InChI is InChI=1S/C42H61FN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-53-27-35(54-26-33-19-20-36(43)34(24-33)25-44)28-55-58(51,52)56-29-38-40(49)41(50)42(30-45,57-38)39-22-21-37-32(2)46-31-47-48(37)39/h19-22,24,31,35,38,40-41,49-50H,3-18,23,26-29H2,1-2H3,(H,51,52)/t35-,38-,40-,41-,42+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 829.95 g/mol, XLogP of 7.89, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(3-cyano-4-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163662987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).