6CZ
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine |
| Formula: | C19 H27 N7 O8 |
| Formal charge: | 0 |
| Formula weight: | 481.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl](3-ethoxy-2,3-dioxopropyl)amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-ethoxy-2,3-bis(oxidanylidene)propyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n3c(c1c(n(cn1)C2OC(CN(CCC(C(=O)O)N)CC(C(=O)OCC)=O)C(C2O)O)nc3)N |
| InChI | InChI | 1.03 | InChI=1S/C19H27N7O8/c1-2-33-19(32)10(27)5-25(4-3-9(20)18(30)31)6-11-13(28)14(29)17(34-11)26-8-24-12-15(21)22-7-23-16(12)26/h7-9,11,13-14,17,28-29H,2-6,20H2,1H3,(H,30,31)(H2,21,22,23)/t9-,11+,13+,14+,17+/m0/s1 |
| InChIKey | InChI | 1.03 | IYHWPVZKSOPQIK-JHTGIODLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)C(=O)CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCOC(=O)C(=O)CN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCOC(=O)C(=O)CN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCOC(=O)C(=O)CN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
