(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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane

C142H192FN27O41P4S2 — CID 161202230

IUPAC(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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane
SMILESC.CCC(CC)COC(=O)[C@@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[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.[C-]#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@@H](c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H49N6O9P.C29H37N4O8P.C28H36N5O8P.C27H39N4O9PS2.C13H13FN4O3.C13H14N4O4.CH4/c1-7-21(8-2)15-43-29(40)19(5)35-47(42,36-20(6)30(41)44-16-22(9-3)10-4)45-17-25-27(38)28(39)31(18-32,46-25)26-12-11-24-23(33)13-14-34-37(24)26;1-4-20(5-2)15-38-28(36)19(3)17-42(37,41-21-9-7-6-8-10-21)39-16-24-26(34)27(35)29(18-30,40-24)25-12-11-23-22(31)13-14-32-33(23)25;1-5-19(6-2)16-38-27(36)18(3)32-42(37,41-20-10-8-7-9-11-20)39-17-28(30-4)26(35)24(34)25(40-28)23-13-12-22-21(29)14-15-31-33(22)23;1-17-18-9-10-19(31(18)30-16-29-17)21-20(32)22(33)27(28-8,40-21)15-39-41(36,37-11-13-42-23(34)25(2,3)4)38-12-14-43-24(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;/h11-14,19-22,25,27-28,38-39H,7-10,15-17,33H2,1-6H3,(H2,35,36,42);6-14,19-20,24,26-27,34-35H,4-5,15-17,31H2,1-3H3;7-15,18-19,24-26,34-35H,5-6,16-17,29H2,1-3H3,(H,32,37);9-10,16,20-22,32-33H,11-15H2,1-7H3;2-5,10-12,19-20H,6,15H2;2-5,10-12,18-20H,6,14H2;1H4/t19-,20-,25+,27+,28+,31-;19-,24+,26+,27+,29-,42?;18-,24-,25-,26-,28+,42?;20-,21-,22-,27+;2*10-,11-,12-,13+;/m000000./s1
InChIKeyUVDCGUPMUIPXJK-NFQXLYKISA-N
MW3140.27 g/mol
LogP14.41
Rot. Bonds60

About (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane

(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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane (PubChem CID 161202230) has the molecular formula C142H192FN27O41P4S2 and a molecular weight of 3140.27 g/mol. Its IUPAC name is (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane.

Molecular Properties

Compound Name(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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane
PubChem CID161202230
Molecular FormulaC142H192FN27O41P4S2
Molecular Weight3140.27 g/mol
Exact Mass3138.21
IUPAC Name(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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane
SMILESC.CCC(CC)COC(=O)[C@@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[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.[C-]#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@@H](c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C31H49N6O9P.C29H37N4O8P.C28H36N5O8P.C27H39N4O9PS2.C13H13FN4O3.C13H14N4O4.CH4/c1-7-21(8-2)15-43-29(40)19(5)35-47(42,36-20(6)30(41)44-16-22(9-3)10-4)45-17-25-27(38)28(39)31(18-32,46-25)26-12-11-24-23(33)13-14-34-37(24)26;1-4-20(5-2)15-38-28(36)19(3)17-42(37,41-21-9-7-6-8-10-21)39-16-24-26(34)27(35)29(18-30,40-24)25-12-11-23-22(31)13-14-32-33(23)25;1-5-19(6-2)16-38-27(36)18(3)32-42(37,41-20-10-8-7-9-11-20)39-17-28(30-4)26(35)24(34)25(40-28)23-13-12-22-21(29)14-15-31-33(22)23;1-17-18-9-10-19(31(18)30-16-29-17)21-20(32)22(33)27(28-8,40-21)15-39-41(36,37-11-13-42-23(34)25(2,3)4)38-12-14-43-24(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;/h11-14,19-22,25,27-28,38-39H,7-10,15-17,33H2,1-6H3,(H2,35,36,42);6-14,19-20,24,26-27,34-35H,4-5,15-17,31H2,1-3H3;7-15,18-19,24-26,34-35H,5-6,16-17,29H2,1-3H3,(H,32,37);9-10,16,20-22,32-33H,11-15H2,1-7H3;2-5,10-12,19-20H,6,15H2;2-5,10-12,18-20H,6,14H2;1H4/t19-,20-,25+,27+,28+,31-;19-,24+,26+,27+,29-,42?;18-,24-,25-,26-,28+,42?;20-,21-,22-,27+;2*10-,11-,12-,13+;/m000000./s1
InChIKeyUVDCGUPMUIPXJK-NFQXLYKISA-N
XLogP14.41
TPSA947.73 Ų
H-Bond Donors21
H-Bond Acceptors63
Rotatable Bonds60
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003140.27
LogP ≤ 514.41
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1063

Analyze (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane?
The IUPAC name of (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane (CID 161202230) is (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane.
What is the SMILES notation for (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane?
The canonical SMILES for (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane is C.CCC(CC)COC(=O)[C@@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[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.[C-]#[N+][C@]1(COP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)Oc2ccccc2)O[C@@H](c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.[C-]#[N+][C@]1(COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@@H](c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane?
The InChIKey is UVDCGUPMUIPXJK-NFQXLYKISA-N. The full InChI is InChI=1S/C31H49N6O9P.C29H37N4O8P.C28H36N5O8P.C27H39N4O9PS2.C13H13FN4O3.C13H14N4O4.CH4/c1-7-21(8-2)15-43-29(40)19(5)35-47(42,36-20(6)30(41)44-16-22(9-3)10-4)45-17-25-27(38)28(39)31(18-32,46-25)26-12-11-24-23(33)13-14-34-37(24)26;1-4-20(5-2)15-38-28(36)19(3)17-42(37,41-21-9-7-6-8-10-21)39-16-24-26(34)27(35)29(18-30,40-24)25-12-11-23-22(31)13-14-32-33(23)25;1-5-19(6-2)16-38-27(36)18(3)32-42(37,41-20-10-8-7-9-11-20)39-17-28(30-4)26(35)24(34)25(40-28)23-13-12-22-21(29)14-15-31-33(22)23;1-17-18-9-10-19(31(18)30-16-29-17)21-20(32)22(33)27(28-8,40-21)15-39-41(36,37-11-13-42-23(34)25(2,3)4)38-12-14-43-24(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;/h11-14,19-22,25,27-28,38-39H,7-10,15-17,33H2,1-6H3,(H2,35,36,42);6-14,19-20,24,26-27,34-35H,4-5,15-17,31H2,1-3H3;7-15,18-19,24-26,34-35H,5-6,16-17,29H2,1-3H3,(H,32,37);9-10,16,20-22,32-33H,11-15H2,1-7H3;2-5,10-12,19-20H,6,15H2;2-5,10-12,18-20H,6,14H2;1H4/t19-,20-,25+,27+,28+,31-;19-,24+,26+,27+,29-,42?;18-,24-,25-,26-,28+,42?;20-,21-,22-,27+;2*10-,11-,12-,13+;/m000000./s1.
What are the key properties of (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane?
(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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane has a molecular weight of 3140.27 g/mol, XLogP of 14.41, 60 rotatable bonds, 21 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for (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,5S)-3,4-dihydroxy-2-isocyano-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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate;2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-2-isocyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;methane is sourced from PubChem (CID 161202230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).