bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

C154H144Cl2F12N34O24Si4 — CID 158988073

IUPACbis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5c4ncn5COCC[Si](C)(C)C)cc3[C@H]21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3C(=O)N=[N+]=[N-])ncnc21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3C(=O)O)ncnc21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)Cc5ccc(F)c(C(F)(F)F)c5)[C@H]3O4)ncnc21.Clc1ncnc2c1N=CC2.Clc1ncnc2nc[nH]c12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12
InChIInChI=1S/C30H30F4N4O4Si.2C24H16F4N4O3.C23H28N4O5Si.C21H23N7O4Si.C21H24N4O5Si.C6H4ClN3.C5H3ClN4/c1-43(2,3)9-8-40-16-38-15-37-26-28(38)35-14-36-29(26)41-19-5-7-24-20(13-19)25-21(27(25)42-24)12-18(39)10-17-4-6-23(31)22(11-17)30(32,33)34;2*25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;1-5-30-23(28)18-17-15-10-14(6-7-16(15)32-20(17)18)31-22-19-21(24-11-25-22)27(12-26-19)13-29-8-9-33(2,3)4;1-33(2,3)7-6-30-11-28-10-25-17-19(28)23-9-24-21(17)31-12-4-5-14-13(8-12)15-16(18(15)32-14)20(29)26-27-22;1-31(2,3)7-6-28-11-25-10-24-17-19(25)22-9-23-20(17)29-12-4-5-14-13(8-12)15-16(21(26)27)18(15)30-14;7-6-5-4(1-2-8-5)9-3-10-6;6-4-3-5(9-1-7-3)10-2-8-4/h4-7,11,13-15,21,25,27H,8-10,12,16H2,1-3H3;2*1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);6-7,10-12,17-18,20H,5,8-9,13H2,1-4H3;4-5,8-10,15-16,18H,6-7,11H2,1-3H3;4-5,8-10,15-16,18H,6-7,11H2,1-3H3,(H,26,27);2-3H,1H2;1-2H,(H,7,8,9,10)/t21-,25-,27+;2*15-,19-,21+;17-,18-,20-;2*15-,16-,18-;;/m000000../s1
InChIKeyJPUZKRCBQFGEBJ-WZYSQVGTSA-N
MW3266.29 g/mol
LogP30.82
Rot. Bonds48

About bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate

bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (PubChem CID 158988073) has the molecular formula C154H144Cl2F12N34O24Si4 and a molecular weight of 3266.29 g/mol. Its IUPAC name is bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.

Molecular Properties

Compound Namebis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
PubChem CID158988073
Molecular FormulaC154H144Cl2F12N34O24Si4
Molecular Weight3266.29 g/mol
Exact Mass3262.94
IUPAC Namebis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5c4ncn5COCC[Si](C)(C)C)cc3[C@H]21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3C(=O)N=[N+]=[N-])ncnc21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3C(=O)O)ncnc21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)Cc5ccc(F)c(C(F)(F)F)c5)[C@H]3O4)ncnc21.Clc1ncnc2c1N=CC2.Clc1ncnc2nc[nH]c12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12
InChIInChI=1S/C30H30F4N4O4Si.2C24H16F4N4O3.C23H28N4O5Si.C21H23N7O4Si.C21H24N4O5Si.C6H4ClN3.C5H3ClN4/c1-43(2,3)9-8-40-16-38-15-37-26-28(38)35-14-36-29(26)41-19-5-7-24-20(13-19)25-21(27(25)42-24)12-18(39)10-17-4-6-23(31)22(11-17)30(32,33)34;2*25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;1-5-30-23(28)18-17-15-10-14(6-7-16(15)32-20(17)18)31-22-19-21(24-11-25-22)27(12-26-19)13-29-8-9-33(2,3)4;1-33(2,3)7-6-30-11-28-10-25-17-19(28)23-9-24-21(17)31-12-4-5-14-13(8-12)15-16(18(15)32-14)20(29)26-27-22;1-31(2,3)7-6-28-11-25-10-24-17-19(25)22-9-23-20(17)29-12-4-5-14-13(8-12)15-16(21(26)27)18(15)30-14;7-6-5-4(1-2-8-5)9-3-10-6;6-4-3-5(9-1-7-3)10-2-8-4/h4-7,11,13-15,21,25,27H,8-10,12,16H2,1-3H3;2*1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);6-7,10-12,17-18,20H,5,8-9,13H2,1-4H3;4-5,8-10,15-16,18H,6-7,11H2,1-3H3;4-5,8-10,15-16,18H,6-7,11H2,1-3H3,(H,26,27);2-3H,1H2;1-2H,(H,7,8,9,10)/t21-,25-,27+;2*15-,19-,21+;17-,18-,20-;2*15-,16-,18-;;/m000000../s1
InChIKeyJPUZKRCBQFGEBJ-WZYSQVGTSA-N
XLogP30.82
TPSA704.24 Ų
H-Bond Donors4
H-Bond Acceptors51
Rotatable Bonds48
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003266.29
LogP ≤ 530.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1051

Analyze bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The IUPAC name of bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate (CID 158988073) is bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate.
What is the SMILES notation for bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The canonical SMILES for bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5c4ncn5COCC[Si](C)(C)C)cc3[C@H]21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3C(=O)N=[N+]=[N-])ncnc21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3C(=O)O)ncnc21.C[Si](C)(C)CCOCn1cnc2c(Oc3ccc4c(c3)[C@H]3[C@H](CC(=O)Cc5ccc(F)c(C(F)(F)F)c5)[C@H]3O4)ncnc21.Clc1ncnc2c1N=CC2.Clc1ncnc2nc[nH]c12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.
What is the InChIKey of bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
The InChIKey is JPUZKRCBQFGEBJ-WZYSQVGTSA-N. The full InChI is InChI=1S/C30H30F4N4O4Si.2C24H16F4N4O3.C23H28N4O5Si.C21H23N7O4Si.C21H24N4O5Si.C6H4ClN3.C5H3ClN4/c1-43(2,3)9-8-40-16-38-15-37-26-28(38)35-14-36-29(26)41-19-5-7-24-20(13-19)25-21(27(25)42-24)12-18(39)10-17-4-6-23(31)22(11-17)30(32,33)34;2*25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;1-5-30-23(28)18-17-15-10-14(6-7-16(15)32-20(17)18)31-22-19-21(24-11-25-22)27(12-26-19)13-29-8-9-33(2,3)4;1-33(2,3)7-6-30-11-28-10-25-17-19(28)23-9-24-21(17)31-12-4-5-14-13(8-12)15-16(18(15)32-14)20(29)26-27-22;1-31(2,3)7-6-28-11-25-10-24-17-19(25)22-9-23-20(17)29-12-4-5-14-13(8-12)15-16(21(26)27)18(15)30-14;7-6-5-4(1-2-8-5)9-3-10-6;6-4-3-5(9-1-7-3)10-2-8-4/h4-7,11,13-15,21,25,27H,8-10,12,16H2,1-3H3;2*1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);6-7,10-12,17-18,20H,5,8-9,13H2,1-4H3;4-5,8-10,15-16,18H,6-7,11H2,1-3H3;4-5,8-10,15-16,18H,6-7,11H2,1-3H3,(H,26,27);2-3H,1H2;1-2H,(H,7,8,9,10)/t21-,25-,27+;2*15-,19-,21+;17-,18-,20-;2*15-,16-,18-;;/m000000../s1.
What are the key properties of bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate?
bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate has a molecular weight of 3266.29 g/mol, XLogP of 30.82, 48 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one);(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carbonyl azide;(1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid;1-[(1S,1aR,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;6-chloro-7H-purine;4-chloro-7H-pyrrolo[3,2-d]pyrimidine;ethyl (1S,1aS,6bR)-5-[9-(2-trimethylsilylethoxymethyl)purin-6-yl]oxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylate is sourced from PubChem (CID 158988073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).