1044 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 7 8 9 5 8 10 6 8 6 9 7 9 6 7 11 12 13 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 4.6783 4.6783 2.866 2 3.732 3.732 2.866 5.2619 2 4.8709 2.866 5.8819 1.4631 0.6077 -1.0018 -1.197 0.303 0.303 -0.697 0.803 -0.197 -0.697 1.197 1.423 -0.197 -1.007 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 5 5 5 8 6 8 6 9 7 9 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371806380000000000000000000000000000001600000002C000000000000005801F800001C00100000000808C117042DF0BEC99000A0011667640080802D9112A00151A03874108048804048401404080810024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7<I>H</I>-purine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7H-purine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDCGOANMDULRCW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.043596145 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H4N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C2C(=NC=N1)N=CN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C2C(=NC=N1)N=CN2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.043596145 9 0 0 0 0 0 0 0 1 -1