66782013 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 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 10 11 12 13 14 15 16 16 16 17 18 19 2 9 12 11 14 10 12 13 14 9 18 11 19 15 18 17 19 10 15 13 20 17 21 16 22 23 24 25 26 27 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 1 2 1 1 2 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 4.6783 4.9889 4.6783 4.9889 2.866 6.8012 2 7.6672 3.732 3.732 5.9352 5.2619 5.9352 4.4053 2.866 2.866 6.8012 2 7.6672 5.8819 3.7853 2.246 2.866 3.486 6.8012 1.4631 8.2041 0.0247 0.9753 -1.5847 2.5847 0.22 0.78 -1.28 2.28 -0.28 -1.28 1.28 -0.78 2.28 1.78 -1.78 -2.78 2.78 -0.28 1.28 -0.78 1.78 -2.78 -3.4 -2.78 3.4 0.03 0.97 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 9 10 11 13 9 12 11 14 10 12 13 14 9 18 11 19 15 18 17 19 10 15 13 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 6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073C000000000000000000000000000000162C000002C580000000000005801FE00001C00080000000808C117042FF0BE081000A0011667640090842D3112A015582038741880688040C8C01404084808024040200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-9-purin-9-yl-purine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-9-(9-purinyl)purine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-9-purin-9-ylpurine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-9-purin-9-ylpurine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-9-purin-9-yl-purine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-methyl-9-purin-9-yl-purine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H8N8/c1-7-9-11(15-4-13-7)19(6-17-9)18-5-16-8-2-12-3-14-10(8)18/h2-6H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QRFUVHLEBFHDQZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.08719229 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H8N8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=CN=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=CN=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.08719229 19 0 0 0 0 0 0 0 1 -1