A1AHM
Summary
| Name: | 7-[5-S-(4-{[(2-tert-butylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| Formula: | C26 H38 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 514.683 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[5-S-(4-{[(2-tert-butylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{S})-2-(4-azanyl-5-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-[(2-~{tert}-butylpyridin-3-yl)methylamino]butylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1ncccc1CNCCCCSCC1OC(n2cc(C)c3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C26H38N6O3S/c1-16-13-32(24-19(16)23(27)30-15-31-24)25-21(34)20(33)18(35-25)14-36-11-6-5-9-28-12-17-8-7-10-29-22(17)26(2,3)4/h7-8,10,13,15,18,20-21,25,28,33-34H,5-6,9,11-12,14H2,1-4H3,(H2,27,30,31)/t18-,20-,21-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | PLCITURFVJNAFH-GUQHISFFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cn([C@@H]2O[C@H](CSCCCCNCc3cccnc3C(C)(C)C)[C@@H](O)[C@H]2O)c4ncnc(N)c14 |
| SMILES | CACTVS | 3.385 | Cc1cn([CH]2O[CH](CSCCCCNCc3cccnc3C(C)(C)C)[CH](O)[CH]2O)c4ncnc(N)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCCNCc4cccnc4C(C)(C)C)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cn(c2c1c(ncn2)N)C3C(C(C(O3)CSCCCCNCc4cccnc4C(C)(C)C)O)O |
