SPS
Summary
| Name: | SPARSOMYCIN |
| Formula: | C13 H19 N3 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 361.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2E)-N-[(1S)-2-hydroxy-1-({(R)-[(methylsulfanyl)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide |
| OpenEye OEToolkits | 1.5.0 | (E)-N-[(2S)-1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC)CO)C(=O)N1)C |
| InChI | InChI | 1.03 | InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | XKLZIVIOZDNKEQ-CLQLPEFOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC |
