8AA
Summary
| Name: | 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine |
| Formula: | C26 H25 N6 O7 P |
| Formal charge: | 0 |
| Formula weight: | 564.486 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[8-[anthracen-2-yl(ethanoyl)amino]-2-azanyl-6-oxidanylidene-3H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(OCC6C(CC(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4)C(C)=O)=O)N)O6)O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C26H25N6O7P/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(39-21)12-38-40(36)37/h2-10,19-21,34,36-37H,11-12H2,1H3,(H3,27,29,30,35)/t19-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | RRBSUYWZIMIROG-PWRODBHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[C@H]6C[C@H](O)[C@@H](COP(O)O)O6 |
| SMILES | CACTVS | 3.385 | CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5C(=O)N=C(N)Nc5n4[CH]6C[CH](O)[CH](COP(O)O)O6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4[C@H]6C[C@@H]([C@H](O6)COP(O)O)O)NC(=NC5=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)N(c1ccc2cc3ccccc3cc2c1)c4nc5c(n4C6CC(C(O6)COP(O)O)O)NC(=NC5=O)N |
