M2A
Summary
| Name: | [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
| Formula: | C18 H22 N6 O11 P2 |
| Formal charge: | 0 |
| Formula weight: | 560.348 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H22N6O11P2/c1-20-10-5-3-2-4-9(10)18(26)34-14-13(25)11(6-32-37(30,31)35-36(27,28)29)33-17(14)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H2,19,21,22)(H2,27,28,29)/t11-,13+,14+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | FYQOZQIQCITNBC-ZCTGUTNYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CNc1ccccc1C(=O)O[C@@H]2[C@@H]([C@@H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CNc1ccccc1C(=O)OC2C(C(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O |
