[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate

C168H247F4N19O36P4 — CID 163752903

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)cc(C#N)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccccc1C#N
InChIInChI=1S/C43H61N6O9P.C42H61F4N4O9P.C42H62N5O9P.C41H63N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-54-29-36(55-28-35-24-33(26-44)23-34(25-35)27-45)30-56-59(52,53)57-31-39-41(50)42(51)43(32-46,58-39)40-19-18-38-37(47)20-21-48-49(38)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-55-27-34(56-26-31-23-32(42(44,45)46)25-33(43)24-31)28-57-60(53,54)58-29-37-39(51)40(52)41(30-47,59-37)38-19-18-36-35(48)20-21-49-50(36)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-52-29-35(53-28-34-21-18-17-20-33(34)27-43)30-54-57(50,51)55-31-38-40(48)41(49)42(32-44,56-38)39-23-22-37-36(45)24-25-46-47(37)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-50-28-33(29-51-34-21-18-17-19-22-34)30-52-55(48,49)53-31-37-39(46)40(47)41(32-42,54-37)38-24-23-36-35(43)25-26-44-45(36)38/h18-21,23-25,36,39,41-42,50-51H,2-17,22,28-31,47H2,1H3,(H,52,53);18-21,23-25,34,37,39-40,51-52H,2-17,22,26-29,48H2,1H3,(H,53,54);17-18,20-25,35,38,40-41,48-49H,2-16,19,26,28-31,45H2,1H3,(H,50,51);17-19,21-26,33,37,39-40,46-47H,2-16,20,27-31,43H2,1H3,(H,48,49)/t36-,39-,41-,42-,43+;34-,37-,39-,40-,41+;35-,38-,40-,41-,42+;33?,37-,39-,40-,41+/m1111/s1
InChIKeyLROKVRRMDMBMNI-GPDJAPAXSA-N
MW3308.81 g/mol
LogP31.90
Rot. Bonds116

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate (PubChem CID 163752903) has the molecular formula C168H247F4N19O36P4 and a molecular weight of 3308.81 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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] 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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate
PubChem CID163752903
Molecular FormulaC168H247F4N19O36P4
Molecular Weight3308.81 g/mol
Exact Mass3306.70
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)cc(C#N)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccccc1C#N
InChIInChI=1S/C43H61N6O9P.C42H61F4N4O9P.C42H62N5O9P.C41H63N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-54-29-36(55-28-35-24-33(26-44)23-34(25-35)27-45)30-56-59(52,53)57-31-39-41(50)42(51)43(32-46,58-39)40-19-18-38-37(47)20-21-48-49(38)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-55-27-34(56-26-31-23-32(42(44,45)46)25-33(43)24-31)28-57-60(53,54)58-29-37-39(51)40(52)41(30-47,59-37)38-19-18-36-35(48)20-21-49-50(36)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-52-29-35(53-28-34-21-18-17-20-33(34)27-43)30-54-57(50,51)55-31-38-40(48)41(49)42(32-44,56-38)39-23-22-37-36(45)24-25-46-47(37)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-50-28-33(29-51-34-21-18-17-19-22-34)30-52-55(48,49)53-31-37-39(46)40(47)41(32-42,54-37)38-24-23-36-35(43)25-26-44-45(36)38/h18-21,23-25,36,39,41-42,50-51H,2-17,22,28-31,47H2,1H3,(H,52,53);18-21,23-25,34,37,39-40,51-52H,2-17,22,26-29,48H2,1H3,(H,53,54);17-18,20-25,35,38,40-41,48-49H,2-16,19,26,28-31,45H2,1H3,(H,50,51);17-19,21-26,33,37,39-40,46-47H,2-16,20,27-31,43H2,1H3,(H,48,49)/t36-,39-,41-,42-,43+;34-,37-,39-,40-,41+;35-,38-,40-,41-,42+;33?,37-,39-,40-,41+/m1111/s1
InChIKeyLROKVRRMDMBMNI-GPDJAPAXSA-N
XLogP31.90
TPSA835.45 Ų
H-Bond Donors16
H-Bond Acceptors51
Rotatable Bonds116
Heavy Atoms231
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003308.81
LogP ≤ 531.90
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1051

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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate with MolForge

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Related Compounds

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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] 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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate (CID 163752903) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] 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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] 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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1cc(C#N)cc(C#N)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccccc1C#N.
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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate?
The InChIKey is LROKVRRMDMBMNI-GPDJAPAXSA-N. The full InChI is InChI=1S/C43H61N6O9P.C42H61F4N4O9P.C42H62N5O9P.C41H63N4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-54-29-36(55-28-35-24-33(26-44)23-34(25-35)27-45)30-56-59(52,53)57-31-39-41(50)42(51)43(32-46,58-39)40-19-18-38-37(47)20-21-48-49(38)40;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-55-27-34(56-26-31-23-32(42(44,45)46)25-33(43)24-31)28-57-60(53,54)58-29-37-39(51)40(52)41(30-47,59-37)38-19-18-36-35(48)20-21-49-50(36)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-52-29-35(53-28-34-21-18-17-20-33(34)27-43)30-54-57(50,51)55-31-38-40(48)41(49)42(32-44,56-38)39-23-22-37-36(45)24-25-46-47(37)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-50-28-33(29-51-34-21-18-17-19-22-34)30-52-55(48,49)53-31-37-39(46)40(47)41(32-42,54-37)38-24-23-36-35(43)25-26-44-45(36)38/h18-21,23-25,36,39,41-42,50-51H,2-17,22,28-31,47H2,1H3,(H,52,53);18-21,23-25,34,37,39-40,51-52H,2-17,22,26-29,48H2,1H3,(H,53,54);17-18,20-25,35,38,40-41,48-49H,2-16,19,26,28-31,45H2,1H3,(H,50,51);17-19,21-26,33,37,39-40,46-47H,2-16,20,27-31,43H2,1H3,(H,48,49)/t36-,39-,41-,42-,43+;34-,37-,39-,40-,41+;35-,38-,40-,41-,42+;33?,37-,39-,40-,41+/m1111/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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate has a molecular weight of 3308.81 g/mol, XLogP of 31.90, 116 rotatable bonds, 16 hydrogen bond donors, and 51 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)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3,5-dicyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [2-(octadecoxymethyl)-3-phenoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163752903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).