Obsolete: 1FT
Summary
| Name: | 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose |
| Synonyms: | thiocellobiose-6P |
| Formula: | C12 H23 O13 P S |
| Formal charge: | 0 |
| Formula weight: | 438.342 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-S-(6-O-phosphono-alpha-L-idopyranosyl)-4-thio-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.7.6 | [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]sulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(SC1C(OC(O)C(O)C1O)CO)C(O)C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C12H23O13PS/c13-1-3-10(7(16)8(17)11(19)24-3)27-12-9(18)6(15)5(14)4(25-12)2-23-26(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4+,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | XGJJBBUPFWZKFA-GABYZZBISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S[C@@H]2O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COP(=O)(O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)O)O)O)SC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O |
