[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate

C41H59FN5O9P — CID 164980663

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COc1cc(F)cc(C#N)c1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H59FN5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-27-34(28-53-33-24-31(26-43)23-32(42)25-33)56-57(50,51)54-29-37-39(48)40(49)41(30-44,55-37)38-19-18-36-35(45)20-21-46-47(36)38/h18-21,23-25,34,37,39-40,48-49H,2-17,22,27-29,45H2,1H3,(H,50,51)/t34-,37-,39-,40-,41+/m1/s1
InChIKeyFKYCCOPQZLKMOS-ITAOKTKCSA-N
MW815.92 g/mol
LogP7.63
Rot. Bonds28

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate (PubChem CID 164980663) has the molecular formula C41H59FN5O9P and a molecular weight of 815.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate
PubChem CID164980663
Molecular FormulaC41H59FN5O9P
Molecular Weight815.92 g/mol
Exact Mass815.40
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COc1cc(F)cc(C#N)c1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C41H59FN5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-27-34(28-53-33-24-31(26-43)23-32(42)25-33)56-57(50,51)54-29-37-39(48)40(49)41(30-44,55-37)38-19-18-36-35(45)20-21-46-47(36)38/h18-21,23-25,34,37,39-40,48-49H,2-17,22,27-29,45H2,1H3,(H,50,51)/t34-,37-,39-,40-,41+/m1/s1
InChIKeyFKYCCOPQZLKMOS-ITAOKTKCSA-N
XLogP7.63
TPSA214.81 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.92
LogP ≤ 57.63
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[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-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[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate (CID 164980663) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COc1cc(F)cc(C#N)c1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate?
The InChIKey is FKYCCOPQZLKMOS-ITAOKTKCSA-N. The full InChI is InChI=1S/C41H59FN5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-27-34(28-53-33-24-31(26-43)23-32(42)25-33)56-57(50,51)54-29-37-39(48)40(49)41(30-44,55-37)38-19-18-36-35(45)20-21-46-47(36)38/h18-21,23-25,34,37,39-40,48-49H,2-17,22,27-29,45H2,1H3,(H,50,51)/t34-,37-,39-,40-,41+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate has a molecular weight of 815.92 g/mol, XLogP of 7.63, 28 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[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 164980663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).