2DI
Summary
| Name: | 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE |
| Synonyms: | 2',3'-DIDEOXYINOSINE Didanosine |
| Formula: | C10 H12 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 236.227 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,9-dihydro-6H-purin-6-one |
| OpenEye OEToolkits | 1.7.6 | 9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c2ncn(c2N=CN1)C3OC(CC3)CO |
| InChI | InChI | 1.03 | InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 |
| InChIKey | InChI | 1.03 | BXZVVICBKDXVGW-NKWVEPMBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.370 | OC[CH]1CC[CH](O1)n2cnc3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3CC[C@H](O3)CO)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CCC(O3)CO)N=CNC2=O |
