67748378 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 8 8 9 9 9 10 11 12 13 14 15 16 17 19 2 10 14 11 15 12 14 13 15 10 18 11 19 16 18 17 19 18 25 26 12 13 16 17 20 21 22 23 24 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 1 1 1 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 6.0812 6.3919 6.0812 6.3919 4.269 8.2041 3.403 9.0702 2.5369 5.135 7.3381 5.135 7.3381 6.6648 5.8083 4.269 8.2041 3.403 9.0702 7.2848 5.1883 4.269 8.2041 9.6071 2 2.5369 -0.4753 0.4753 -2.0847 2.0847 -0.28 0.28 -1.78 1.78 -0.28 -0.78 0.78 -1.78 1.78 -1.28 1.28 -2.28 2.28 -0.78 0.78 -1.28 1.28 -2.9 2.9 0.47 -0.59 0.34 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 7 7 8 8 10 11 12 13 10 14 11 15 12 14 13 15 10 18 11 19 16 18 17 19 12 13 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 000003718073C000000000000000000000000000000162C000002C580000000000005801FE00001C00180000000808C117042DF0BE481000A0011667640090842D1112A01550203874108048804048401404080808024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(9-purinyl)-2-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-purin-9-ylpurin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9-purin-9-ylpurin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H7N9/c11-10-13-2-7-9(17-10)19(5-16-7)18-4-15-6-1-12-3-14-8(6)18/h1-5H,(H2,11,13,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGCDUIPBGDVTNU-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)N3C=NC4=CN=C(N=C43)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=C(N=C43)N 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