5I5
Summary
| Name: | 7-(5-DEOXY-BETA-D-RIBOFURANOSYL)-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE |
| Synonyms: | 5'-DEOXY-5-IODOTUBERCIDIN (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(METHYL)TETRAHYDROFURAN-3,4-DIOL |
| Formula: | C11 H13 I N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 376.15 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-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-methyl-oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH]([CH](O)[CH]1O)n2cc(I)c3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c3c2ncnc3N)I)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(O1)n2cc(c3c2ncnc3N)I)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | NTXUAWGNGBSCRS-TZQXKBMNSA-N |
