VQ1
Summary
| Name: | N-Acetylpuromycin |
| Synonyms: | 3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine |
| Formula: | C24 H31 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 513.546 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-[(N-acetyl-O-methyl-L-tyrosyl)amino]-3'-deoxy-N,N-dimethyladenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-acetamido-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(NC(C(NC(C)=O)Cc1ccc(OC)cc1)=O)C(CO)OC2n3cnc4c3ncnc4N(C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | LADKVYSQIGJMFP-IYRMOJGWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH](NC(C)=O)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N(C)C)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC(Cc1ccc(cc1)OC)C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N(C)C)CO |
