5ID
Summary
| Name: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL |
| Synonyms: | 5-IODOTUBERCIDIN |
| Formula: | C11 H13 I N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 392.15 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cc(I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I |
| InChI | InChI | 1.03 | InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | WHSIXKUPQCKWBY-IOSLPCCCSA-N |
