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

C40H61N4O9P — CID 165069884

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H61N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-49-28-33(29-50-32-21-18-17-19-22-32)53-54(47,48)51-30-36-38(45)39(46)40(31-41,52-36)37-24-23-35-34(42)25-26-43-44(35)37/h17-19,21-26,33,36,38-39,45-46H,2-16,20,27-30,42H2,1H3,(H,47,48)/t33-,36-,38-,39-,40+/m1/s1
InChIKeyIGCVRQCZQIDKGF-RHJMUUBMSA-N
MW772.92 g/mol
LogP7.62
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-octadecoxy-3-phenoxypropan-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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate (PubChem CID 165069884) has the molecular formula C40H61N4O9P and a molecular weight of 772.92 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-octadecoxy-3-phenoxypropan-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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate
PubChem CID165069884
Molecular FormulaC40H61N4O9P
Molecular Weight772.92 g/mol
Exact Mass772.42
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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H61N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-49-28-33(29-50-32-21-18-17-19-22-32)53-54(47,48)51-30-36-38(45)39(46)40(31-41,52-36)37-24-23-35-34(42)25-26-43-44(35)37/h17-19,21-26,33,36,38-39,45-46H,2-16,20,27-30,42H2,1H3,(H,47,48)/t33-,36-,38-,39-,40+/m1/s1
InChIKeyIGCVRQCZQIDKGF-RHJMUUBMSA-N
XLogP7.62
TPSA191.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.92
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
CID 170088465
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 163453298
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 164995372
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 176768851
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 164962911
[(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-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 163260002
[(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-(2-cyanophenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 167002246
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-hydroxy-12-nonoxydodecyl] hydrogen phosphate
CID 176768833
[(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-[(4-methoxy-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163608678
[(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-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163980749
bis[[(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-methoxy-3-octadecoxypropyl] phosphate
CID 177254923
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 163848722

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-octadecoxy-3-phenoxypropan-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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate (CID 165069884) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-1-octadecoxy-3-phenoxypropan-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-octadecoxy-3-phenoxypropan-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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COc1ccccc1)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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate?
The InChIKey is IGCVRQCZQIDKGF-RHJMUUBMSA-N. The full InChI is InChI=1S/C40H61N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-49-28-33(29-50-32-21-18-17-19-22-32)53-54(47,48)51-30-36-38(45)39(46)40(31-41,52-36)37-24-23-35-34(42)25-26-43-44(35)37/h17-19,21-26,33,36,38-39,45-46H,2-16,20,27-30,42H2,1H3,(H,47,48)/t33-,36-,38-,39-,40+/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-octadecoxy-3-phenoxypropan-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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate has a molecular weight of 772.92 g/mol, XLogP of 7.62, 28 rotatable bonds, 4 hydrogen bond donors, and 12 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-octadecoxy-3-phenoxypropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 165069884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).