56980947 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 7 7 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 16 17 21 2 12 16 13 17 14 16 15 17 12 20 13 21 18 20 19 21 18 25 26 19 27 28 20 29 30 14 15 18 19 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 1 1 1 1 1 1 2 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 6.0812 6.3919 6.0812 6.3919 4.269 8.2041 3.403 9.0702 4.269 8.2041 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 9.6071 3.732 4.8059 8.7411 7.6672 2 2.5369 -0.4753 0.4753 -2.0847 2.0847 -0.28 0.28 -1.78 1.78 -3.28 3.28 -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 0.47 -3.59 -3.59 3.59 3.59 -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 12 13 14 15 12 16 13 17 14 16 15 17 12 20 13 21 18 20 19 21 14 15 18 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371C073C000000000000000000000000000000162C000002C580000000000005801FE00001C0018000000080801170405F0BE481000A0010661640090842D1110A01550202854108048004048401404080808024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(6-aminopurin-9-yl)purine-2,6-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(6-aminopurin-9-yl)purine-2,6-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(6-aminopurin-9-yl)purine-2,6-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(6-aminopurin-9-yl)purine-2,6-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(6-aminopurin-9-yl)purine-2,6-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9-adenin-9-yl-2-amino-purin-6-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H9N11/c11-6-4-8(15-1-14-6)20(2-16-4)21-3-17-5-7(12)18-10(13)19-9(5)21/h1-3H,(H2,11,14,15)(H4,12,13,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GBJIYVKHCLANQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.10423933 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H9N11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)N3C=NC4=C(N=C(N=C43)N)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)N3C=NC4=C(N=C(N=C43)N)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.10423933 21 0 0 0 0 0 0 0 1 -1