MTI
Summary
| Name: | 3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM |
| Synonyms: | (1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL MT-IMMUCILLIN-H; MT-IMMH |
| Formula: | C12 H17 N4 O3 S |
| Formal charge: | 1 |
| Formula weight: | 297.353 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R,4S,5S)-3,4-dihydroxy-2-[(methylsulfanyl)methyl]-5-(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidinium |
| OpenEye OEToolkits | 1.5.0 | 7-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)pyrrolidin-1-ium-2-yl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1c2c(N=CN1)c(cn2)C3[NH2+]C(CSC)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CSC[C@H]1[NH2+][C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES | CACTVS | 3.341 | CSC[CH]1[NH2+][CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CSC[C@@H]1[C@H]([C@H]([C@@H]([NH2+]1)c2c[nH]c3c2N=CNC3=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CSCC1C(C(C([NH2+]1)c2c[nH]c3c2N=CNC3=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | CEGIKIXYDFDYDN-RXDXJJGDSA-O |
