HUG
Summary
| Name: | 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid |
| Formula: | C26 H25 F2 N O9 |
| Formal charge: | 0 |
| Formula weight: | 533.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[4,6-bis(fluoranyl)-5-[4-[(2~{S})-oxan-2-yl]phenyl]-1~{H}-indol-3-yl]carbonyloxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(ccc(c3c(cc1c(c(cn1)C(=O)OC2C(C(O)C(C(O2)C(=O)O)O)O)c3F)F)c4)C5OCCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C26H25F2NO9/c27-14-9-15-18(19(28)17(14)12-6-4-11(5-7-12)16-3-1-2-8-36-16)13(10-29-15)25(35)38-26-22(32)20(30)21(31)23(37-26)24(33)34/h4-7,9-10,16,20-23,26,29-32H,1-3,8H2,(H,33,34)/t16-,20-,21-,22+,23-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | GZCJKJJWOUAGMR-WBTGXFMPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[C@@H]5CCCCO5 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)OC(=O)c2c[nH]c3cc(F)c(c(F)c23)c4ccc(cc4)[CH]5CCCCO5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2c(cc3c(c2F)c(c[nH]3)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F)[C@@H]5CCCCO5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2c(cc3c(c2F)c(c[nH]3)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)F)C5CCCCO5 |
