NEI
Summary
| Name: | (2S,3S,4R,5R)-5-(6-AMINO-2-IODO-9H-PURIN-9-YL)-N-ETHYL-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE |
| Formula: | C12 H15 I N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 434.19 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S,4R,5R)-5-(6-amino-2-iodo-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4R,5R)-5-(6-amino-2-iodo-purin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23 |
| SMILES | CACTVS | 3.341 | CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1 |
| InChIKey | InChI | 1.03 | YEBHQRSEUJCFMN-QMWPFBOUSA-N |
