2932814 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 27 28 29 30 31 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 11 7 9 10 8 10 14 7 11 19 8 11 20 8 16 17 12 13 18 15 21 22 23 24 25 26 27 28 29 30 31 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 3 5 8 16 3 1 8 4 6 7 17 3 1 9 3 12 13 18 3 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 27 28 29 30 31 2.0084 7.0771 3.5962 3.5962 5.4935 5.4935 4.5472 4.5472 3.2872 3.0084 6.0771 2.309 3.9563 3.2872 2 4.548 4.548 3.8936 5.6861 5.6861 1.695 2.2874 4.417 4.3712 3.4956 2.6975 3.0956 3.8768 2.5897 1.8084 1.4103 -0.5795 -0.5795 0.2295 -1.3885 0.2252 -1.3842 -0.0795 -1.0795 1.1806 -0.5795 -0.5795 1.3885 1.9237 -2.3396 2.3396 0.5405 -1.6995 1.0517 0.8146 -1.9735 1.3022 0.7689 1.5089 2.3845 2.3386 -2.148 -2.9292 -2.5311 2.5311 2.9292 2.148 3 3 3 7 8 9 5 4 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B000000000000000000000000000000162C00000000000000000160000000000001E00100000000828C10004030003C000000800000010000000000000000000800800008040000000001400000817028000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-4-sec-butyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butan-2-yl-6-methyl-1,3,3<I>a</I>,6<I>a</I>-tetrahydroimidazo[4,5-d]imidazole-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-butan-2-yl-6-methyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methyl-4-sec-butyl-1,3,3a,6a-tetrahydroimidaz[4,5-d]imidazole-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H16N4O2/c1-4-5(2)13-7-6(10-8(14)11-7)12(3)9(13)15/h5-7H,4H2,1-3H3,(H2,10,11,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDOSPSOAVFMXBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.12732577 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H16N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)N1C2C(NC(=O)N2)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)N1C2C(NC(=O)N2)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.12732577 15 3 0 3 0 0 0 0 1 -1