C6G
Summary
| Name: | 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine |
| Formula: | C12 H16 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 405.257 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 2-[2-azanyl-9-[(2R,4S,5R)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]oxyethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)COc3nc(nc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C12H16N5O9P/c13-12-15-10-9(11(16-12)24-3-8(19)20)14-4-17(10)7-1-5(18)6(26-7)2-25-27(21,22)23/h4-7,18H,1-3H2,(H,19,20)(H2,13,15,16)(H2,21,22,23)/t5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | HZVGFAJHLDXTMX-RRKCRQDMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1nc(OCC(O)=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1 |
| SMILES | CACTVS | 3.370 | Nc1nc(OCC(O)=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2OCC(=O)O)N |
