PA7
Summary
| Name: | N-PROPYL CARBOXYAMIDO ADENOSINE |
| Formula: | C13 H18 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 322.32 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propyl-oxolane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1 |
| InChIKey | InChI | 1.03 | UQGKLARJCHZHSS-QRIDJOKKSA-N |
