8PY
Summary
| Name: | [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
| Formula: | C28 H25 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 604.507 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | [(2~{R},3~{S},5~{R})-5-[2-azanyl-8-[ethanoyl(pyren-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C28H25N6O8P/c1-13(35)33(18-9-16-7-5-14-3-2-4-15-6-8-17(10-18)23(16)22(14)15)28-30-24-25(31-27(29)32-26(24)37)34(28)21-11-19(36)20(42-21)12-41-43(38,39)40/h2-10,19-21,36H,11-12H2,1H3,(H2,38,39,40)(H3,29,31,32,37)/t19-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.03 | SOPYCICHZOSXGU-PWRODBHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[C@H]7C[C@H](O)[C@@H](CO[P](O)(O)=O)O7)N |
| SMILES | CACTVS | 3.385 | CC(=O)N(c1cc2ccc3cccc4ccc(c1)c2c34)c5nc6C(=O)NC(=Nc6n5[CH]7C[CH](O)[CH](CO[P](O)(O)=O)O7)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(=O)N(c1cc2ccc3cccc4c3c2c(c1)cc4)c5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(=O)N(c1cc2ccc3cccc4c3c2c(c1)cc4)c5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N |
