7TG
Summary
| Name: | [(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate |
| Formula: | C20 H31 N2 O6 P |
| Formal charge: | 0 |
| Formula weight: | 426.444 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | CIISYBZFZSWZLX-KKMIJOEASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1CN2[C@@H](Cc3ccc(OC)cc3)[C@@H](O)[C@H]4C[C@@]2(CC[C@@H]4O[P](O)(O)=O)C1 |
| SMILES | CACTVS | 3.385 | CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN[C@H]1C[C@]23CC[C@@H]([C@H](C2)[C@@H]([C@@H](N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC1CC23CCC(C(C2)C(C(N3C1)Cc4ccc(cc4)OC)O)OP(=O)(O)O |
