59707847 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 36 37 38 7 7 7 7 7 7 7 7 7 6 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 21 22 23 10 12 14 11 13 15 10 11 28 10 16 11 17 16 22 17 23 20 22 21 23 16 20 17 21 18 24 25 19 26 27 29 30 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 6.3568 4.6783 6.2619 7.7506 4.6783 8.8258 2.866 7.9598 2 6.7619 5.2619 7.0938 3.732 5.3783 4.9889 7.9598 3.732 5.0676 4.3211 7.0938 2.866 8.8258 2 5.3577 4.7644 5.5359 5.3715 6.5719 4.4783 4.875 5.6569 4.7826 3.907 3.8596 6.5568 2.866 9.3628 1.4631 -1.0531 1.5254 0.7207 -0.2484 -0.0841 -1.7202 -0.2793 -3.2202 1.2207 -0.1454 0.7207 -1.7202 1.2207 -1.2594 2.4759 -1.2202 0.2207 -2.2099 3.2202 -2.7202 1.7207 -2.7202 0.2207 -0.6397 -1.172 2.1839 2.9638 1.2576 -2.0173 -2.7992 -2.4025 3.6343 3.6817 2.8062 -3.0302 2.3407 -3.0302 -0.0893 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 6 6 7 7 8 8 9 9 12 12 13 13 10 12 11 13 10 16 11 17 16 22 17 23 20 22 21 23 16 20 17 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073C000000000000000000000000000000162C000002C580000000000005801FE00001C00100000000808C117042FF0BFCC1000A0011667640080802D1112A0015020387410804880404840140408080002C000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-N-(7-ethyl-8-purinyl)-8-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-<I>N</I>-(7-ethylpurin-8-yl)purin-8-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-ethyl-N-(7-ethylpurin-8-yl)purin-8-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(7-ethylpurin-8-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15N9/c1-3-22-9-5-15-7-17-11(9)19-13(22)21-14-20-12-10(23(14)4-2)6-16-8-18-12/h5-8H,3-4H2,1-2H3,(H,15,16,17,18,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DYDKFRGRQUXNIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.14504152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15N9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CN=CN=C2N=C1NC3=NC4=NC=NC=C4N3CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CN=CN=C2N=C1NC3=NC4=NC=NC=C4N3CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.14504152 23 0 0 0 0 0 0 0 1 -1