(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C94H116FN21O28P2S2 — CID 161138232

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161138232) has the molecular formula C94H116FN21O28P2S2 and a molecular weight of 2133.16 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161138232
• Molecular Formula: C94H116FN21O28P2S2
• Molecular Weight: 2133.16 g/mol
• Exact Mass: 2131.72
• IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]3O)ccc12.N#C[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@H]1O.[C-]#[N+][C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O.[C-]#[N+][C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H36N5O8P.C27H39N4O9PS2.C13H13FN4O3.2C13H14N4O4/c1-4-19(5-2)15-38-27(36)18(3)32-42(37,41-20-9-7-6-8-10-20)39-16-23-25(34)26(35)28(17-29,40-23)24-12-11-22-21(30)13-14-31-33(22)24;1-17-18-8-9-20(31(18)30-16-29-17)27(15-28)22(33)21(32)19(40-27)14-39-41(36,37-10-12-42-23(34)25(2,3)4)38-11-13-43-24(35)26(5,6)7;1-16-13(6-19)12(20)10(14)11(21-13)9-3-2-8-7(15)4-5-17-18(8)9;1-15-13(6-18)12(20)10(19)11(21-13)9-3-2-8-7(14)4-5-16-17(8)9;14-6-13(12(20)11(19)9(5-18)21-13)10-2-1-8-7(15)3-4-16-17(8)10/h6-14,18-19,23,25-26,34-35H,4-5,15-16,30H2,1-3H3,(H,32,37);8-9,16,19,21-22,32-33H,10-14H2,1-7H3;2-5,10-12,19-20H,6,15H2;2-5,10-12,18-20H,6,14H2;1-4,9,11-12,18-20H,5,15H2/t18-,23+,25+,26+,28-,42?;19-,21-,22-,27+;2*10-,11-,12-,13+;9-,11-,12-,13+/m01001/s1
• InChIKey: UNBUGHNCGANVNV-KYDOAHSXSA-N
• XLogP: 4.92
• TPSA: 725.23 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 48
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2133.16
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161138232) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.Cc1ncnn2c([C@]3(C#N)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@@H](O)[C@H]3O)ccc12.N#C[C@@]1(c2ccc3c(N)ccnn23)O[C@H](CO)[C@@H](O)[C@H]1O.[C-]#[N+][C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O.[C-]#[N+][C@]1(CO)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is UNBUGHNCGANVNV-KYDOAHSXSA-N. The full InChI is InChI=1S/C28H36N5O8P.C27H39N4O9PS2.C13H13FN4O3.2C13H14N4O4/c1-4-19(5-2)15-38-27(36)18(3)32-42(37,41-20-9-7-6-8-10-20)39-16-23-25(34)26(35)28(17-29,40-23)24-12-11-22-21(30)13-14-31-33(22)24;1-17-18-8-9-20(31(18)30-16-29-17)27(15-28)22(33)21(32)19(40-27)14-39-41(36,37-10-12-42-23(34)25(2,3)4)38-11-13-43-24(35)26(5,6)7;1-16-13(6-19)12(20)10(14)11(21-13)9-3-2-8-7(15)4-5-17-18(8)9;1-15-13(6-18)12(20)10(19)11(21-13)9-3-2-8-7(14)4-5-16-17(8)9;14-6-13(12(20)11(19)9(5-18)21-13)10-2-1-8-7(15)3-4-16-17(8)10/h6-14,18-19,23,25-26,34-35H,4-5,15-16,30H2,1-3H3,(H,32,37);8-9,16,19,21-22,32-33H,10-14H2,1-7H3;2-5,10-12,19-20H,6,15H2;2-5,10-12,18-20H,6,14H2;1-4,9,11-12,18-20H,5,15H2/t18-,23+,25+,26+,28-,42?;19-,21-,22-,27+;2*10-,11-,12-,13+;9-,11-,12-,13+/m01001/s1.

What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 2133.16 g/mol, XLogP of 4.92, 31 rotatable bonds, 17 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-2-isocyanooxolan-3-ol;(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol;S-[2-[[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161138232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).