ZX4
Summary
| Name: | 5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine |
| Formula: | C25 H32 N10 O6 S |
| Formal charge: | 0 |
| Formula weight: | 600.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-{(2R,4R)-1-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]-2-carboxypiperidin-4-yl}-5'-thioadenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{R})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-1-[3-(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]piperidine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1CC(CCN1CCCc1c[NH]c2N=C(N)NC(=O)c21)SCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C25H32N10O6S/c26-19-16-21(30-9-29-19)35(10-31-16)23-18(37)17(36)14(41-23)8-42-12-3-5-34(13(6-12)24(39)40)4-1-2-11-7-28-20-15(11)22(38)33-25(27)32-20/h7,9-10,12-14,17-18,23,36-37H,1-6,8H2,(H,39,40)(H2,26,29,30)(H4,27,28,32,33,38)/t12-,13-,14-,17-,18-,23-/m1/s1 |
| InChIKey | InChI | 1.06 | AOZGSZXCWJDLPF-LVEUASCASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]cc(CCCN3CC[C@H](C[C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2[nH]cc(CCCN3CC[CH](C[CH]3C(O)=O)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CC[C@H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c([nH]1)N=C(NC2=O)N)CCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
