MCF
Summary
| Name: | (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol |
| Formula: | C12 H18 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 314.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5S)-2-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[5,4-d][1,3]diazepin-3-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23 |
| SMILES | CACTVS | 3.341 | CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C@H]3O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6-,7-,9-,10-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | QLPPCUVJNCMYFD-SANHVUMCSA-N |
