(2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;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

C68H89N13O21P2S2 — CID 159355817

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;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;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 159355817) has the molecular formula C68H89N13O21P2S2 and a molecular weight of 1550.61 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;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;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: 159355817
• Molecular Formula: C68H89N13O21P2S2
• Molecular Weight: 1550.61 g/mol
• Exact Mass: 1549.52
• IUPAC Name: (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;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
• InChI: InChI=1S/C28H36N5O8P.C27H39N4O9PS2.C13H14N4O4/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;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;1-4,9,11-12,18-20H,5,15H2/t18-,23+,25+,26+,28-,42?;19-,21-,22-,27+;9-,11-,12-,13+/m011/s1
• InChIKey: LHXCXVCNOKBAAO-INXYREAESA-N
• XLogP: 5.31
• TPSA: 510.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.61
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;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;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 159355817) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;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;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;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.

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;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 LHXCXVCNOKBAAO-INXYREAESA-N. The full InChI is InChI=1S/C28H36N5O8P.C27H39N4O9PS2.C13H14N4O4/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;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;1-4,9,11-12,18-20H,5,15H2/t18-,23+,25+,26+,28-,42?;19-,21-,22-,27+;9-,11-,12-,13+/m011/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;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;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 1550.61 g/mol, XLogP of 5.31, 27 rotatable bonds, 10 hydrogen bond donors, and 35 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;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 159355817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).