190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 9 10 6 9 11 7 9 7 10 8 10 8 14 15 7 8 12 13 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.6783 4.6783 2.866 2 2.866 3.732 3.732 2.866 5.2619 2 4.8709 5.8819 1.4631 2.3291 3.403 0.1497 -1.4597 -1.655 -0.155 1.345 -0.155 -1.155 0.345 -0.655 -1.155 0.7391 -0.655 -1.465 1.655 1.655 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 6 6 6 9 7 9 7 10 8 10 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371806380000000000000000000000000000001600000002C000000000000005801F800001C0010000000080801170405F0BEC99000A0010661640080802D9110A00151A02854108048004048401404080800024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purin-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7<I>H</I>-purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-adenine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFFGJBXGBJISGV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.05449518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H5N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC2=NC=NC(=C2N1)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC2=NC=NC(=C2N1)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 135.05449518 10 0 0 0 0 0 0 0 1 -1