[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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

C173H258F5N17O38P4 — CID 163848718

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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
SMILESCCCCCCCCCCCCCCCCCCOC[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#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(F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)OCc1ccccc1
InChIInChI=1S/C49H75N4O11P.C42H61FN5O9P.2C41H61F2N4O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-58-33-40(59-32-39-25-22-21-23-26-39)34-60-65(56,57)61-35-43-45(62-47(54)37(2)3)46(63-48(55)38(4)5)49(36-50,64-43)44-28-27-42-41(51)29-30-52-53(42)44;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-28-35(54-27-33-23-32(26-44)24-34(43)25-33)29-55-58(51,52)56-30-38-40(49)41(50)42(31-45,57-38)39-19-18-37-36(46)20-21-47-48(37)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-52-27-32(53-26-31-18-19-33(42)34(43)25-31)28-54-57(50,51)55-29-37-39(48)40(49)41(30-44,56-37)38-21-20-36-35(45)22-23-46-47(36)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-27-34(53-26-31-23-32(42)25-33(43)24-31)28-54-57(50,51)55-29-37-39(48)40(49)41(30-44,56-37)38-19-18-36-35(45)20-21-46-47(36)38/h21-23,25-30,37-38,40,43,45-46H,6-20,24,31-35,51H2,1-5H3,(H,56,57);18-21,23-25,35,38,40-41,49-50H,2-17,22,27-30,46H2,1H3,(H,51,52);18-23,25,32,37,39-40,48-49H,2-17,24,26-29,45H2,1H3,(H,50,51);18-21,23-25,34,37,39-40,48-49H,2-17,22,26-29,45H2,1H3,(H,50,51)/t40-,43-,45-,46-,49+;35-,38-,40-,41-,42+;32-,37-,39-,40-,41+;34-,37-,39-,40-,41+/m1111/s1
InChIKeyOSLUADINOKDWEB-GPWSNFSFSA-N
MW3402.93 g/mol
LogP33.99
Rot. Bonds120

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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 (PubChem CID 163848718) has the molecular formula C173H258F5N17O38P4 and a molecular weight of 3402.93 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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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.

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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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
PubChem CID163848718
Molecular FormulaC173H258F5N17O38P4
Molecular Weight3402.93 g/mol
Exact Mass3400.76
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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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
SMILESCCCCCCCCCCCCCCCCCCOC[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#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(F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)OCc1ccccc1
InChIInChI=1S/C49H75N4O11P.C42H61FN5O9P.2C41H61F2N4O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-58-33-40(59-32-39-25-22-21-23-26-39)34-60-65(56,57)61-35-43-45(62-47(54)37(2)3)46(63-48(55)38(4)5)49(36-50,64-43)44-28-27-42-41(51)29-30-52-53(42)44;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-28-35(54-27-33-23-32(26-44)24-34(43)25-33)29-55-58(51,52)56-30-38-40(49)41(50)42(31-45,57-38)39-19-18-37-36(46)20-21-47-48(37)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-52-27-32(53-26-31-18-19-33(42)34(43)25-31)28-54-57(50,51)55-29-37-39(48)40(49)41(30-44,56-37)38-21-20-36-35(45)22-23-46-47(36)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-27-34(53-26-31-23-32(42)25-33(43)24-31)28-54-57(50,51)55-29-37-39(48)40(49)41(30-44,56-37)38-19-18-36-35(45)20-21-46-47(36)38/h21-23,25-30,37-38,40,43,45-46H,6-20,24,31-35,51H2,1-5H3,(H,56,57);18-21,23-25,35,38,40-41,49-50H,2-17,22,27-30,46H2,1H3,(H,51,52);18-23,25,32,37,39-40,48-49H,2-17,24,26-29,45H2,1H3,(H,50,51);18-21,23-25,34,37,39-40,48-49H,2-17,22,26-29,45H2,1H3,(H,50,51)/t40-,43-,45-,46-,49+;35-,38-,40-,41-,42+;32-,37-,39-,40-,41+;34-,37-,39-,40-,41+/m1111/s1
InChIKeyOSLUADINOKDWEB-GPWSNFSFSA-N
XLogP33.99
TPSA800.01 Ų
H-Bond Donors14
H-Bond Acceptors51
Rotatable Bonds120
Heavy Atoms237
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003402.93
LogP ≤ 533.99
H-Bond Donors ≤ 514
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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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 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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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?
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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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 163848718) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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.
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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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?
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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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 is 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#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(F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)OCc1ccccc1.
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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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?
The InChIKey is OSLUADINOKDWEB-GPWSNFSFSA-N. The full InChI is InChI=1S/C49H75N4O11P.C42H61FN5O9P.2C41H61F2N4O9P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-58-33-40(59-32-39-25-22-21-23-26-39)34-60-65(56,57)61-35-43-45(62-47(54)37(2)3)46(63-48(55)38(4)5)49(36-50,64-43)44-28-27-42-41(51)29-30-52-53(42)44;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-28-35(54-27-33-23-32(26-44)24-34(43)25-33)29-55-58(51,52)56-30-38-40(49)41(50)42(31-45,57-38)39-19-18-37-36(46)20-21-47-48(37)39;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-52-27-32(53-26-31-18-19-33(42)34(43)25-31)28-54-57(50,51)55-29-37-39(48)40(49)41(30-44,56-37)38-21-20-36-35(45)22-23-46-47(36)38;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-52-27-34(53-26-31-23-32(42)25-33(43)24-31)28-54-57(50,51)55-29-37-39(48)40(49)41(30-44,56-37)38-19-18-36-35(45)20-21-46-47(36)38/h21-23,25-30,37-38,40,43,45-46H,6-20,24,31-35,51H2,1-5H3,(H,56,57);18-21,23-25,35,38,40-41,49-50H,2-17,22,27-30,46H2,1H3,(H,51,52);18-23,25,32,37,39-40,48-49H,2-17,24,26-29,45H2,1H3,(H,50,51);18-21,23-25,34,37,39-40,48-49H,2-17,22,26-29,45H2,1H3,(H,50,51)/t40-,43-,45-,46-,49+;35-,38-,40-,41-,42+;32-,37-,39-,40-,41+;34-,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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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 has a molecular weight of 3402.93 g/mol, XLogP of 33.99, 120 rotatable bonds, 14 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-[(3-cyano-5-fluorophenyl)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-[(3,4-difluorophenyl)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-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(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 is sourced from PubChem (CID 163848718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).