(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;bis(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

C₁₃₆H₁₄₂Cl₂F₈N₃₀O₂₂Si₅ — CID 158110565

About (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;bis(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

(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;bis(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 158110565) has the molecular formula C₁₃₆H₁₄₂Cl₂F₈N₃₀O₂₂Si₅ and a molecular weight of 2912.14 g/mol. Its IUPAC name is (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;bis(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 Name: (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;bis(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: 158110565
• Molecular Formula: C₁₃₆H₁₄₂Cl₂F₈N₃₀O₂₂Si₅
• Molecular Weight: 2912.14 g/mol
• Exact Mass: 2908.90
• IUPAC Name: (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;bis(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
• SMILES: 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.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
• InChI: InChI=1S/2C30H30F4N4O4Si.C23H28N4O5Si.C21H23N7O4Si.C21H24N4O5Si.C6H4ClN3.C5H3ClN4/c2*1-43(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;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/h2*4-7,11,13-15,21,25,27H,8-10,12,16H2,1-3H3;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)/t2*21-,25-,27+;17-,18-,20-;2*15-,16-,18-;;/m00000../s1
• InChIKey: FQJLEJBVLFMRSC-NHCLVKRXSA-N
• XLogP: 27.63
• TPSA: 612.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 47
• Rotatable Bonds: 47
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2912.14
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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;bis(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 (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;bis(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 158110565) is (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;bis(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 (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;bis(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 (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;bis(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.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.

What is the InChIKey of (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;bis(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 FQJLEJBVLFMRSC-NHCLVKRXSA-N. The full InChI is InChI=1S/2C30H30F4N4O4Si.C23H28N4O5Si.C21H23N7O4Si.C21H24N4O5Si.C6H4ClN3.C5H3ClN4/c2*1-43(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;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/h2*4-7,11,13-15,21,25,27H,8-10,12,16H2,1-3H3;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)/t2*21-,25-,27+;17-,18-,20-;2*15-,16-,18-;;/m00000../s1.

What are the key properties of (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;bis(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?

(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;bis(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 2912.14 g/mol, XLogP of 27.63, 47 rotatable bonds, 2 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (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;bis(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 158110565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158110565 — identifiers, structure, computed properties (public domain)

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