| SpectraBase Spectrum ID |
1nhuj4PlndT |
| Name |
1,3-dimethyl-7-[(3-nitro-4-oxidanyl-phenyl)methyl]purine-2,6-dione |
| Alternate Name(s) |
7-(4-hydroxy-3-nitro-benzyl)-1,3-dimethyl-xanthine
7-(4-hydroxy-3-nitrobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
7-[(4-hydroxy-3-nitro-phenyl)methyl]-1,3-dimethyl-purine-2,6-dione |
| CAS Registry Number |
92014-27-2 |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C14H13N5O5 |
| InChI |
InChI=1S/C14H13N5O5/c1-16-12-11(13(21)17(2)14(16)22)18(7-15-12)6-8-3-4-10(20)9(5-8)19(23)24/h3-5,7,20H,6H2,1-2H3 |
| InChIKey |
LLWMYLUVPAFKNJ-UHFFFAOYSA-N |
| Molecular Weight |
331.288 g/mol |
| SMILES |
Oc1ccc(cc1N(=O)=O)C[n]1c2c(N(C(N(C)C2=O)=O)C)nc1 |
| SPLASH |
splash10-0ue9-0900000000-b7514a7e310377ab1af9 |
| Source of Spectrum |
J-49-3869-0 |
| Wiley ID |
1328514 |
![1,3-dimethyl-7-[(3-nitro-4-oxidanyl-phenyl)methyl]purine-2,6-dione](/api/spectrum/1nhuj4PlndT/structure.png?h=300&w=458 "1,3-dimethyl-7-[(3-nitro-4-oxidanyl-phenyl)methyl]purine-2,6-dione")
