DV1
Summary
| Name: | (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol |
| Synonyms: | Propyleneaminothiazoline |
| Formula: | C10 H16 N2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 260.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | RFYRJQYZBZAHNY-JGKVKWKGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CCNC1=NC2C(C(C(OC2S1)CO)O)O |
