A1MBI
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-ethynyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]thiolane-3,4-diol |
| Formula: | C13 H14 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 332.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-ethynyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]thiolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H14N7O2S/c1-2-6-4-20(12-8(6)11(14)16-5-17-12)13-10(22)9(21)7(23-13)3-18-19-15/h1,4-5,7,9-10,13,15,21-22H,3H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | SWJQLMXHXWDGJB-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cc(C#C)c12)[C@@H]3S[C@H](CN=[N]=N)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cc(C#C)c12)[CH]3S[CH](CN=[N]=N)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](S3)CN=[N]=N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#Cc1cn(c2c1c(ncn2)N)C3C(C(C(S3)CN=[N]=N)O)O |
