CKB
Summary
Name: | 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione |
Synonyms: | 1-D-glucopyranosyl-thymine 1-beta-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione; 1-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione; 1-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione |
Formula: | C11 H16 N2 O7 |
Formal charge: | 0 |
Formula weight: | 288.254 Da |
Component type: | D-saccharide |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione |
OpenEye OEToolkits | 1.5.0 | 5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)C(O)C2O)CO |
SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O |
SMILES | CACTVS | 3.341 | CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6-,7+,8-,10-/m1/s1 |
InChIKey | InChI | 1.03 | RMXUFBPORJBBEZ-HPFNVAMJSA-N |