36A
Summary
| Name: | (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid |
| Formula: | C21 H25 Cl N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 508.978 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-{6-[(3-chlorobenzyl)amino]-9H-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCSCC4OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CSCCC(C(=O)O)N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1 |
| InChIKey | InChI | 1.03 | VGYBDYWAAOWMTJ-SWQDORGXSA-N |
