SMM
Summary
| Name: | S-ADENOSYLMETHIONINE METHYL ESTER |
| Formula: | C16 H26 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 414.48 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-[(S)-[(3S)-3-amino-4-methoxy-4-oxobutyl](methyl)-lambda~4~-sulfanyl]-5'-deoxyadenosine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C(N)CCS(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)[C@H](CC[S@H](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C16H26N6O5S/c1-26-16(25)8(17)3-4-28(2)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24,28H,3-5,17H2,1-2H3,(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | NAKVRMNIKCRDOL-OPYVMVOTSA-N |
