USR
Summary
| Name: | methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside |
| Formula: | C18 H31 N O15 |
| Formal charge: | 0 |
| Formula weight: | 501.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-5-(2-oxidanylethanoylamino)-6-[(1~{S},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCC(O)C(O)C1OC(OC2C(O)C(OC)OC(CO)C2O)(CC(O)C1NC(=O)CO)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C18H31NO15/c1-31-16-13(28)15(12(27)8(4-21)32-16)34-18(17(29)30)2-6(23)10(19-9(25)5-22)14(33-18)11(26)7(24)3-20/h6-8,10-16,20-24,26-28H,2-5H2,1H3,(H,19,25)(H,29,30)/t6-,7-,8+,10+,11+,12-,13-,14+,15-,16+,18-/m0/s1 |
| InChIKey | InChI | 1.06 | UWADXVSOESDFFH-VKYAEBFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@@H](O)CO)C(O)=O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CO)[CH](O)[CH](O[C]2(C[CH](O)[CH](NC(=O)CO)[CH](O2)[CH](O)[CH](O)CO)C(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)CO)O)O[C@@]2(C[C@@H]([C@H]([C@H](O2)[C@H]([C@H](CO)O)O)NC(=O)CO)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(C(O1)CO)O)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)CO)O)C(=O)O)O |
