MTM
Summary
| Name: | (3S,4R)-2-(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-5-[(METHYLSULFANYL)METHYL]PYRROLIDINE-3,4-DIOL |
| Synonyms: | (1S)-1-(9-DEAZAADENIN-9-YL)-1,4,5-TRIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL |
| Formula: | C12 H19 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 297.377 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3S,4R,5S)-2-[(4R)-4-amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl]-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4R,5S)-2-(4-amino-4,5-dihydro-3H-pyrrolo[4,5-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)pyrrolidine-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3C(O)C(c2c1N=CNC(N)c1nc2)NC3CSC |
| SMILES_CANONICAL | CACTVS | 3.341 | CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3[C@H](N)NC=Nc23 |
| SMILES | CACTVS | 3.341 | CSC[CH]1N[CH]([CH](O)[CH]1O)c2c[nH]c3[CH](N)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSC[C@@H]1[C@H]([C@H]([C@@H](N1)c2c[nH]c3c2N=CNC3N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCC1C(C(C(N1)c2c[nH]c3c2N=CNC3N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12?/m1/s1 |
| InChIKey | InChI | 1.03 | YLCQGEBEQIBOOJ-BOFBLULFSA-N |
