S7M
Summary
Name: | [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfonium |
Synonyms: | S-ADENOSYL ETHIONINE |
Formula: | C16 H25 N6 O5 S |
Formal charge: | 1 |
Formula weight: | 413.472 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | [(3S)-3-amino-3-carboxypropyl]{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethylsulfonium (non-preferred name) |
OpenEye OEToolkits | 1.7.6 | [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-ethyl-sulfanium |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)CC[S+](CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
InChI | InChI | 1.03 | InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/p+1/t8-,9+,11+,12+,15+,28-/m0/s1 |
InChIKey | InChI | 1.03 | UBQZUBPODLPCFG-XIFWJBDBSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | CC[S@@+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
SMILES | CACTVS | 3.370 | CC[S+](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC[S+](CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |