S2M
Summary
Name: | 2'-O-[2-(METHOXY)ETHYL]-2-THIOTHYMIDINE-5'-MONOPHOSPHATE |
Formula: | C13 H21 N2 O9 P S |
Formal charge: | 0 |
Formula weight: | 412.353 Da |
Component type: | RNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 1-[2-O-(2-methoxyethyl)-5-O-phosphono-beta-D-ribofuranosyl]-5-methyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one |
OpenEye OEToolkits | 1.5.0 | [(2R,3R,4R,5R)-3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-4-oxo-2-sulfanylidene-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1NC(=S)N(C=C1C)C2OC(C(O)C2OCCOC)COP(=O)(O)O |
SMILES_CANONICAL | CACTVS | 3.341 | COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=S |
SMILES | CACTVS | 3.341 | COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=S |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)OCCOC |
InChI | InChI | 1.03 | InChI=1S/C13H21N2O9PS/c1-7-5-15(13(26)14-11(7)17)12-10(22-4-3-21-2)9(16)8(24-12)6-23-25(18,19)20/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,26)(H2,18,19,20)/t8-,9-,10-,12-/m1/s1 |
InChIKey | InChI | 1.03 | BCVUFQXUUOAMEV-DNRKLUKYSA-N |