M2T
Summary
Name: | 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine |
Formula: | C12 H19 N5 O3 S |
Formal charge: | 0 |
Formula weight: | 313.376 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(C)C)N |
SMILES_CANONICAL | CACTVS | 3.341 | C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
SMILES | CACTVS | 3.341 | C[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CS(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H19N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19,21H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
InChIKey | InChI | 1.03 | QTJGMLRCRBTBIN-WOUKDFQISA-N |