67703982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 13 2 6 9 7 10 8 10 7 13 12 13 11 14 15 8 12 16 17 18 19 20 21 22 23 24 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 4.9889 4.6783 4.6783 2.866 2 5.9674 3.732 3.732 4.3211 5.2619 6.2781 2.866 2 5.988 6.5812 4.7826 3.907 3.8596 5.8819 6.8674 6.4707 5.6888 2.866 1.4631 0.7993 -0.1513 -1.7607 0.044 -1.456 1.0055 -0.456 -1.456 1.5436 -0.956 1.956 -1.956 -0.456 0.3858 0.9181 1.9576 2.005 1.1295 -0.956 1.7634 2.5453 2.1486 -2.576 -0.146 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 8 7 10 8 10 7 13 12 13 8 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 174 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07380000000000000000000000000000001600000002C000000000000005801F800001C00080000000808C117042FF0BE081000A0011667640090842D1112A01550203874108048804048401404080808024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-N-methyl-purin-9-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-N-methyl-9-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-ethyl-<I>N</I>-methylpurin-9-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-N-methylpurin-9-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-N-methyl-purin-9-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl-methyl-purin-9-yl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H11N5/c1-3-12(2)13-6-11-7-4-9-5-10-8(7)13/h4-6H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZBCJGXZBRWKSGO-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 2021.05.07 177.10144537 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H11N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C)N1C=NC2=CN=CN=C21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C)N1C=NC2=CN=CN=C21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.10144537 13 0 0 0 0 0 0 0 1 -1