GNE
Summary
| Name: | 1,N2-ETHENOGUANINE |
| Formula: | C12 H14 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 371.243 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydro-9H-imidazo[1,2-a]purin-9-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(9-oxo-5H-imidazo[1,2-a]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c3ncn(c3N=C1NC=CN12)C4OC(C(O)C4)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CNC4=Nc23 |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N4C=CNC4=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4NC=CN4C2=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NC=CN4C2=O |
| InChI | InChI | 1.03 | InChI=1S/C12H14N5O7P/c18-6-3-8(24-7(6)4-23-25(20,21)22)17-5-14-9-10(17)15-12-13-1-2-16(12)11(9)19/h1-2,5-8,18H,3-4H2,(H,13,15)(H2,20,21,22)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | NCYIUPASQWXGPJ-XLPZGREQSA-N |
