C133H190Cl2N20O26S6 — CID 157295592
benzyl N-(2-chlorosulfonylspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-(2-hydroxyspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-methyl-N-[2-(methylsulfamoyl)spiro[3.3]heptan-6-yl]carbamate;6-chloro-7H-purine;ethanol;methanamine;6-(methylamino)spiro[3.3]heptan-2-ol;N-methyl-6-(methylamino)spiro[3.3]heptane-2-sulfonamide;N-methyl-6-[methyl(7H-purin-6-yl)amino]spiro[3.3]heptane-2-sulfonamide;S-[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate;oxolane (PubChem CID 157295592) has the molecular formula C133H190Cl2N20O26S6 and a molecular weight of 2748.40 g/mol. Its IUPAC name is benzyl N-(2-chlorosulfonylspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-(2-hydroxyspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-methyl-N-[2-(methylsulfamoyl)spiro[3.3]heptan-6-yl]carbamate;6-chloro-7H-purine;ethanol;methanamine;6-(methylamino)spiro[3.3]heptan-2-ol;N-methyl-6-(methylamino)spiro[3.3]heptane-2-sulfonamide;N-methyl-6-[methyl(7H-purin-6-yl)amino]spiro[3.3]heptane-2-sulfonamide;S-[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate;oxolane.
| Compound Name | benzyl N-(2-chlorosulfonylspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-(2-hydroxyspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-methyl-N-[2-(methylsulfamoyl)spiro[3.3]heptan-6-yl]carbamate;6-chloro-7H-purine;ethanol;methanamine;6-(methylamino)spiro[3.3]heptan-2-ol;N-methyl-6-(methylamino)spiro[3.3]heptane-2-sulfonamide;N-methyl-6-[methyl(7H-purin-6-yl)amino]spiro[3.3]heptane-2-sulfonamide;S-[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate;oxolane |
|---|---|
| PubChem CID | 157295592 |
| Molecular Formula | C133H190Cl2N20O26S6 |
| Molecular Weight | 2748.40 g/mol |
| Exact Mass | 2745.19 |
| IUPAC Name | benzyl N-(2-chlorosulfonylspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-(2-hydroxyspiro[3.3]heptan-6-yl)-N-methylcarbamate;benzyl N-methyl-N-[2-(methylsulfamoyl)spiro[3.3]heptan-6-yl]carbamate;6-chloro-7H-purine;ethanol;methanamine;6-(methylamino)spiro[3.3]heptan-2-ol;N-methyl-6-(methylamino)spiro[3.3]heptane-2-sulfonamide;N-methyl-6-[methyl(7H-purin-6-yl)amino]spiro[3.3]heptane-2-sulfonamide;S-[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] ethanethioate;[6-[methyl(phenylmethoxycarbonyl)amino]spiro[3.3]heptan-2-yl] 4-methylbenzenesulfonate;oxolane |
| SMILES | C1CCOC1.CC(=O)SC1CC2(C1)CC(N(C)C(=O)OCc1ccccc1)C2.CCO.CN.CN(C(=O)OCc1ccccc1)C1CC2(C1)CC(S(=O)(=O)Cl)C2.CN(C(=O)OCc1ccccc1)C1CC2(CC(O)C2)C1.CNC1CC2(C1)CC(S(=O)(=O)NC)C2.CNC1CC2(CC(O)C2)C1.CNS(=O)(=O)C1CC2(CC(N(C)C(=O)OCc3ccccc3)C2)C1.CNS(=O)(=O)C1CC2(CC(N(C)c3ncnc4nc[nH]c34)C2)C1.Cc1ccc(S(=O)(=O)OC2CC3(C2)CC(N(C)C(=O)OCc2ccccc2)C3)cc1.Clc1ncnc2nc[nH]c12 |
| InChI | InChI=1S/C23H27NO5S.C18H23NO3S.C17H24N2O4S.C16H20ClNO4S.C16H21NO3.C14H20N6O2S.C9H18N2O2S.C8H15NO.C5H3ClN4.C4H8O.C2H6O.CH5N/c1-17-8-10-21(11-9-17)30(26,27)29-20-14-23(15-20)12-19(13-23)24(2)22(25)28-16-18-6-4-3-5-7-18;1-13(20)23-16-10-18(11-16)8-15(9-18)19(2)17(21)22-12-14-6-4-3-5-7-14;1-18-24(21,22)15-10-17(11-15)8-14(9-17)19(2)16(20)23-12-13-6-4-3-5-7-13;1-18(15(19)22-11-12-5-3-2-4-6-12)13-7-16(8-13)9-14(10-16)23(17,20)21;1-17(13-7-16(8-13)9-14(18)10-16)15(19)20-11-12-5-3-2-4-6-12;1-15-23(21,22)10-5-14(6-10)3-9(4-14)20(2)13-11-12(17-7-16-11)18-8-19-13;1-10-7-3-9(4-7)5-8(6-9)14(12,13)11-2;1-9-6-2-8(3-6)4-7(10)5-8;6-4-3-5(9-1-7-3)10-2-8-4;1-2-4-5-3-1;1-2-3;1-2/h3-11,19-20H,12-16H2,1-2H3;3-7,15-16H,8-12H2,1-2H3;3-7,14-15,18H,8-12H2,1-2H3;2-6,13-14H,7-11H2,1H3;2-6,13-14,18H,7-11H2,1H3;7-10,15H,3-6H2,1-2H3,(H,16,17,18,19);7-8,10-11H,3-6H2,1-2H3;6-7,9-10H,2-5H2,1H3;1-2H,(H,7,8,9,10);1-4H2;3H,2H2,1H3;2H2,1H3 |
| InChIKey | BBHRAQHWPIGYRK-UHFFFAOYSA-N |
| XLogP | 18.54 |
| TPSA | 612.95 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2748.40 |
| LogP ≤ 5 | 18.54 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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