NGI
Summary
| Name: | 2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE |
| Formula: | C23 H29 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 499.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | PAOANWZGLPPROA-RQXXJAGISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23 |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O |
