6PY
Summary
| Name: | 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2-enon ic acid |
| Synonyms: | 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2- enonic acid |
| Formula: | C16 H27 N5 O9 |
| Formal charge: | 0 |
| Formula weight: | 433.414 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2- enonic acid |
| OpenEye OEToolkits | 2.0.4 | (2~{R},3~{R},4~{S})-3-acetamido-4-carbamimidamido-2-[(1~{R},2~{R})-1-(2-methoxyethylcarbamoyloxy)-2,3-bis(oxidanyl)prop yl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C1C(C(C(OC(NCCOC)=O)C(CO)O)OC(=C1)C(=O)O)NC(C)=O)/C(N)=N |
| InChI | InChI | 1.03 | InChI=1S/C16H27N5O9/c1-7(23)20-11-8(21-15(17)18)5-10(14(25)26)29-13(11)12(9(24)6-22)30-16(27)19-3-4-28-2/h5,8-9,11-13,22,24H,3-4,6H2,1-2H3,(H,19,27)(H,20,23)(H,25,26)(H4,17,18,21)/t8-,9+,11+,12+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | VAIHIAVLWLNYQQ-IINAIABHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCNC(=O)O[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COCCNC(=O)O[CH]([CH](O)CO)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)OC(=O)NCCOC)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCCOC)C(=O)O)NC(=N)N |
