TT8
Summary
| Name: | (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
| Synonyms: | S-(N6-Methyladenosyl)-L-homocysteine |
| Formula: | C15 H22 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 398.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-4-[({(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9H-purin-9-yl]tetrahydrofuran-2-yl}methyl)sulfanyl]butanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.2 | (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)NC)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(26-14)4-27-3-2-7(16)15(24)25/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H,24,25)(H,17,18,19)/t7-,8+,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | GEJILRRXJVSBCM-TWBCTODHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@H](N)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | CNc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](N)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O |
