9DI
Summary
| Name: | 9-DEAZAINOSINE |
| Formula: | C11 H13 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 267.238 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-1,4-anhydro-1-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol |
| OpenEye OEToolkits | 1.5.0 | 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC=Nc2c1ncc2C3OC(CO)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(c2c([nH]1)C(=O)NC=N2)C3C(C(C(O3)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1 |
| InChIKey | InChI | 1.03 | WKDMPDYUJKSXBW-KBHCAIDQSA-N |
