W87
5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Created: | 2013-03-18 |
Last modified: | 2014-04-09 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 49 |
Chiral Atom Count | 0 |
Bond Count | 51 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
Systematic Name (OpenEye OEToolkits) | 5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid |
Formula | C21 H20 N2 O6 |
Molecular Weight | 396.393 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C(=O)OC)c2cc3 |
SMILES | CACTVS | 3.370 | COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
SMILES | OpenEye OEToolkits | 1.7.6 | COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=O)O |
Canonical SMILES | CACTVS | 3.370 | COC(=O)c1cccc2cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12 |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | COC(=O)c1cccc2c1ccc(c2)CCCCC3=C(NC(=O)NC3=O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C21H20N2O6/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28) |
InChIKey | InChI | 1.03 | ILXUNLFRSXVJJZ-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 73437558 |
ChEMBL | CHEMBL3990285 |