8AG
Summary
| Name: | 8-[ACETYL(ANTHRACEN-2-YL)AMINO]-2'-DEOXYGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) |
| Formula: | C26 H27 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 582.502 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 8-[acetyl(anthracen-2-yl)amino]-2'-deoxyguanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.6.1 | [(2R,3S,5R)-5-[2-amino-8-(anthracen-2-yl-ethanoyl-amino)-6-oxo-7,8-dihydro-1H-purin-9-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(c3cc2cc1ccccc1cc2cc3)C5N(C=4N=C(N)NC(=O)C=4N5)C6OC(C(O)C6)COP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)N([C@H]1NC2=C(N=C(N)NC2=O)N1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4 |
| SMILES | CACTVS | 3.352 | CC(=O)N([CH]1NC2=C(N=C(N)NC2=O)N1[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccc5cc6ccccc6cc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)N=C(NC5=O)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(=O)N(c1ccc2cc3ccccc3cc2c1)C4NC5=C(N4C6CC(C(O6)COP(=O)(O)O)O)N=C(NC5=O)N |
| InChI | InChI | 1.03 | InChI=1S/C26H27N6O8P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(40-21)12-39-41(36,37)38/h2-10,19-21,26,28,34H,11-12H2,1H3,(H2,36,37,38)(H3,27,29,30,35)/t19-,20+,21+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | OCECNASCCDEYBO-GQNXPXPTSA-N |
