6IH
Summary
| Name: | 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine |
| Formula: | C23 H30 N7 O9 S |
| Formal charge: | 1 |
| Formula weight: | 580.591 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(4,5-dimethoxy-2-nitro-phenyl)methyl]sulfanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | NCSAUAMMJYNZMS-PKJLSVNESA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C[S@@+](CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(c(cc1OC)[N+](=O)[O-])C[S@@+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(c(cc1OC)[N+](=O)[O-])C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
