J1C
Summary
| Name: | 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine |
| Formula: | C26 H36 N12 O5 S |
| Formal charge: | 0 |
| Formula weight: | 628.706 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)carbonyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine |
| OpenEye OEToolkits | 1.7.2 | N-[2-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethyl]-2-azanyl-7,7-dimethyl-4-oxidanylidene-3,8-dihydropteridine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(=NC=1NC(C(=NC=12)C(=O)NCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)(C)C)N |
| InChI | InChI | 1.03 | InChI=1S/C26H36N12O5S/c1-26(2)18(33-15-20(36-26)34-25(28)35-22(15)41)23(42)29-5-8-37-6-3-12(4-7-37)44-9-13-16(39)17(40)24(43-13)38-11-32-14-19(27)30-10-31-21(14)38/h10-13,16-17,24,39-40H,3-9H2,1-2H3,(H,29,42)(H2,27,30,31)(H4,28,34,35,36,41)/t13-,16-,17-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | LXHMIPYFQUZUMS-FUKGTJLDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N |
| SMILES | CACTVS | 3.370 | CC1(C)NC2=C(N=C1C(=O)NCCN3CCC(CC3)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)C |
