UB1
Summary
| Name: | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid |
| Formula: | C14 H13 Br2 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 511.143 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-({3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)-4,5-dibromothiophene-2-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 3-[[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]methyl]-4,5-dibromo-thiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc1c(c(sc1Br)C(=O)O)CN2C(=O)C(=CN(C2=O)CC(C(=O)O)N)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O |
| SMILES | CACTVS | 3.341 | CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2c(Br)c(Br)sc2C(O)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)N(C1=O)Cc2c(c(sc2C(=O)O)Br)Br)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H13Br2N3O6S/c1-5-2-18(4-7(17)12(21)22)14(25)19(11(5)20)3-6-8(15)10(16)26-9(6)13(23)24/h2,7H,3-4,17H2,1H3,(H,21,22)(H,23,24)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | VDFYFXPYXBDMBE-ZETCQYMHSA-N |
