69779926 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 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 13 14 15 16 17 18 19 2 10 12 11 15 12 13 14 15 10 18 11 19 12 23 24 16 18 17 19 13 14 16 17 20 21 22 25 26 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 2 2 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 4.6783 4.9889 4.6783 4.9889 2.866 6.8012 6.2619 2 7.6672 3.732 5.9352 5.2619 3.732 5.9352 4.4053 2.866 6.8012 2 7.6672 3.7853 2.866 6.8012 6.5719 6.5719 1.4631 8.2041 -0.4753 0.4753 -2.0847 2.0847 -0.28 0.28 -1.28 -1.78 1.78 -0.78 0.78 -1.28 -1.78 1.78 1.28 -2.28 2.28 -0.78 0.78 1.28 -2.9 2.9 -1.8169 -0.7431 -0.47 0.47 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 11 13 14 10 12 11 15 12 13 14 15 10 18 11 19 16 18 17 19 13 14 16 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718073C000000000000000000000000000000162C000002C580000000000005801FE00001C00180000000808C117042DF0BE481000A0011667640090842D1112A01550203874108048804048401404081808024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-8-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(9-purinyl)-8-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-8-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-8-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-8-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9-purin-9-ylpurin-8-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H7N9/c11-10-17-7-2-13-4-15-9(7)19(10)18-5-16-6-1-12-3-14-8(6)18/h1-5H,(H2,11,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTCRGCFPHPDUCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.08244126 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H7N9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N(C=N2)N3C4=NC=NC=C4N=C3N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N(C=N2)N3C4=NC=NC=C4N=C3N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.08244126 19 0 0 0 0 0 0 0 1 -1