1908 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 32 33 34 35 16 8 8 8 8 8 7 7 7 7 6 6 6 6 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 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 13 15 15 17 17 17 18 18 19 19 20 20 20 21 21 22 23 4 5 6 21 14 16 35 12 16 17 11 13 24 14 16 20 12 13 12 14 15 18 19 25 26 27 22 28 23 29 30 31 32 22 23 33 34 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 27 28 29 30 31 32 33 34 35 10.1279 3.732 2 11.1279 10.1279 10.1279 3.732 5.5443 2.866 5.5443 4.5981 4.5981 6.1279 3.732 7.1279 2.866 3.732 7.6279 7.6279 2 9.1279 8.6279 8.6279 5.7369 3.112 3.732 4.352 7.3179 7.3179 2.31 1.4631 1.69 8.9379 8.9379 11.4379 -0 2 -1 -0 -1 1 -1 0.8047 0.5 -0.8047 0.5 -0.5 0 1 -0 -0.5 -2 -0.866 0.866 1 -0 -0.866 0.866 1.394 -2 -2.62 -2 -1.403 1.403 1.5369 1.31 0.4631 -1.403 1.403 -0.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 10 11 11 15 15 18 19 21 21 12 16 11 13 14 16 12 13 12 14 18 19 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371C073B8004000000000000000000000000001600000003C400000000000005801C000001E04100800000C0881DF0433B197C99082A80327727470C2806DA710A0099939A854D88868AAC0D931942088688722C888671080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-dimethyl-2,6-dioxo-7<I>H</I>-purin-8-yl)benzenesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]benzenesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)besylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXJSJIXZOAMHTG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.05284067 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.05284067 23 0 0 0 0 0 0 0 1 -1