A1DB4
Summary
| Name: | 4-amino-7-[5-thio-5-S-(1H-1,2,4-triazol-3-yl)-alpha-L-arabinofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| Formula: | C14 H14 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 374.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-amino-7-[5-thio-5-S-(1H-1,2,4-triazol-3-yl)-alpha-L-arabinofuranosyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
| OpenEye OEToolkits | 3.1.0.0 | 4-azanyl-7-[(2~{R},3~{R},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(1~{H}-1,2,4-triazol-3-ylsulfanylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Nc1ncnc2c1c(cn2C1OC(CSc2nc[NH]n2)C(O)C1O)C#N |
| InChI | InChI | 1.06 | InChI=1S/C14H14N8O3S/c15-1-6-2-22(12-8(6)11(16)17-4-18-12)13-10(24)9(23)7(25-13)3-26-14-19-5-20-21-14/h2,4-5,7,9-10,13,23-24H,3H2,(H2,16,17,18)(H,19,20,21)/t7-,9-,10+,13+/m0/s1 |
| InChIKey | InChI | 1.06 | FZJKNIODXZQCEI-UFAOYGAJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[C@@H](CSc4n[nH]cn4)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CSc4n[nH]cn4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@H]([C@@H](O3)CSc4nc[nH]n4)O)O)N)C#N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(c2c(ncnc2n1C3C(C(C(O3)CSc4nc[nH]n4)O)O)N)C#N |
