28309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 11 12 12 12 14 14 14 15 15 15 10 13 8 11 12 16 9 13 14 10 13 15 9 11 9 10 17 18 19 20 21 22 23 24 25 26 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 2.4471 2.269 0.5369 4.0812 2.269 1.403 4.0812 3.135 3.135 2.269 4.6648 4.8913 1.403 2.269 0.5369 3.8907 5.2848 5.2548 5.3935 4.5277 1.649 2.269 2.889 0.8469 0 0.2269 0 7.116 4.1161 5.9208 4.1161 5.6161 4.3113 5.6161 4.6161 6.1161 5.1161 6.5072 4.6161 3.116 6.1161 6.5108 5.1161 6.005 6.8707 7.0094 3.116 2.496 3.116 6.653 6.426 5.5791 8 8 8 8 8 8 5 5 6 6 8 8 9 13 10 13 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 385 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B000000200000000000000000000000100000000200000000000000040000000001E00100000000808018004030003C00000A800055174008000010000000100808800408040000008201000000807220000400000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;iodide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;iodide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,7-trimethyl-7<I>H</I>-purin-7-ium-2,6-dione;iodide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;iodide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;iodide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,7-trimethyl-7H-purin-7-ium-2,6-quinone;iodide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H10N4O2.HI/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBOPLBWQIZNEFF-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.99267 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11IN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[I-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[I-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 321.99267 15 0 0 0 0 0 0 0 2 4