70120931 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 7 7 7 7 7 7 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 15 16 17 18 19 20 20 20 21 21 21 2 11 15 13 17 14 20 21 12 15 11 19 16 17 14 19 13 22 18 22 22 33 34 12 14 16 23 18 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 2 1 1 1 2 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 25 26 27 28 29 30 31 32 33 34 4.6783 4.9889 2.866 4.6783 2.866 4.9889 2 6.8012 7.6672 8.5332 3.732 3.732 5.9352 2.866 5.2619 5.9352 4.4053 6.8012 2 2 3.732 7.6672 5.8819 3.7853 6.8012 1.4631 1.69 1.4631 2.31 3.422 4.269 4.042 9.0702 8.5332 0.2747 1.2253 -2.53 -1.3347 0.47 2.8347 -1.03 1.03 2.53 1.03 -0.03 -1.03 1.53 -1.53 -0.53 2.53 2.03 3.03 -0.03 -3.03 -3.03 1.53 -0.53 2.03 3.65 0.28 -2.4931 -3.34 -3.5669 -3.5669 -3.34 -2.4931 1.34 0.41 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 11 12 13 16 11 15 13 17 12 15 11 19 16 17 14 19 13 22 18 22 12 14 16 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073C000000000000000000000000000000162C000002C580000000000005801FE00001C00180000000808C117042FF0BF481000A0011667640090842D1112A01550203874108048804048401404080808024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-(dimethylamino)purin-9-yl]purin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-(dimethylamino)-9-purinyl]-2-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-(dimethylamino)purin-9-yl]purin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-(dimethylamino)purin-9-yl]purin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[6-(dimethylamino)purin-9-yl]purin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [9-(2-aminopurin-9-yl)purin-6-yl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12N10/c1-20(2)10-8-11(16-4-15-10)22(6-18-8)21-5-17-7-3-14-12(13)19-9(7)21/h3-6H,1-2H3,(H2,13,14,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJONUJVAPCRZJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.12464043 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12N10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=NC2=C1N=CN2N3C=NC4=CN=C(N=C43)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=NC=NC2=C1N=CN2N3C=NC4=CN=C(N=C43)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.12464043 22 0 0 0 0 0 0 0 1 -1