JIL
Summary
| Name: | 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine |
| Formula: | C22 H28 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 516.573 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-{5-S-[2-({[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-L-lyxofuranosyl}-9H-purin-6-amine |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-[[(3S)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methylamino]ethylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccc2c(c1)CNC(C2)CNCCSCC5OC(n4cnc3c(ncnc34)N)C(O)C5O |
| InChI | InChI | 1.03 | InChI=1S/C22H28N8O5S/c23-20-17-21(27-10-26-20)29(11-28-17)22-19(32)18(31)16(35-22)9-36-4-3-24-8-14-5-12-1-2-15(30(33)34)6-13(12)7-25-14/h1-2,6,10-11,14,16,18-19,22,24-25,31-32H,3-5,7-9H2,(H2,23,26,27)/t14-,16-,18+,19+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | XTRSLZMJUJDRCM-RWAFIUBPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCCNC[C@@H]4Cc5ccc(cc5CN4)[N+]([O-])=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCNC[CH]4Cc5ccc(cc5CN4)[N+]([O-])=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1[N+](=O)[O-])CN[C@@H](C2)CNCCSC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1[N+](=O)[O-])CNC(C2)CNCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
