3DH
Summary
Name: | 5'-S-ethyl-5'-thioadenosine |
Synonyms: | S-adenosylethane |
Formula: | C12 H17 N5 O3 S |
Formal charge: | 0 |
Formula weight: | 311.36 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 5'-S-ethyl-5'-thioadenosine |
OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N |
SMILES_CANONICAL | CACTVS | 3.341 | CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
SMILES | CACTVS | 3.341 | CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CCSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
InChIKey | InChI | 1.03 | HMXHURAGFHWODC-WOUKDFQISA-N |