IVH
Summary
| Name: | 2-(butylsulfanyl)adenosine |
| Formula: | C14 H21 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 355.413 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(butylsulfanyl)adenosine |
| OpenEye OEToolkits | 1.7.0 | (2R,3R,4S,5R)-2-(6-azanyl-2-butylsulfanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c1c(nc(SCCCC)nc1n(c2)C3OC(C(O)C3O)CO)N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |
| SMILES | CACTVS | 3.370 | CCCCSc1nc(N)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H21N5O4S/c1-2-3-4-24-14-17-11(15)8-12(18-14)19(6-16-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | JUZWTKSKLZRPBL-QYVSTXNMSA-N |
