I9G
Summary
| Name: | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinoline |
| Synonyms: | UNC10201652-glucuronic acid conjugate |
| Formula: | C26 H33 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 587.648 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-(8-morpholin-4-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12,14,16-hexaen-13-yl)piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C7(O)C(O)C(N1CCN(CC1)c2c3c(nnn2)c4c(s3)nc(c5c4CCCC5)N6CCOCC6)OC(C7O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H33N7O7S/c34-17-18(35)20(26(37)38)40-25(19(17)36)33-7-5-31(6-8-33)23-21-16(28-30-29-23)15-13-3-1-2-4-14(13)22(27-24(15)41-21)32-9-11-39-12-10-32/h17-20,25,34-36H,1-12H2,(H,37,38)/t17-,18-,19+,20-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | AQRGEQSNANJABA-WFFUTXBBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(CC2)c3nnnc4c3sc5nc(N6CCOCC6)c7CCCCc7c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1CCc2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3nc2N7CCOCC7)C1 |
