92268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 12 8 11 13 9 11 14 10 12 15 9 12 10 16 17 9 10 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7.1279 2 5.5443 5.5443 2.866 3.732 3.732 4.5981 4.5981 3.732 6.1279 2.866 5.7369 5.7369 2.3291 3.1951 4.269 -0.458 -1.458 0.3468 -1.2627 0.042 -1.458 1.542 0.042 -0.958 0.542 -0.458 -0.958 0.9361 -1.852 0.352 1.852 1.852 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 8 8 8 11 9 11 10 12 9 12 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 342 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 4 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 000003718063B000000000000000000000000000000160000000200000000000000040000000000E00100000000808010000010002C00000A800066074008000010000000100000000108040000000001000000805020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-7,9-dihydro-1H-purine-2,8-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-7,9-dihydro-1H-purine-2,8-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-7,9-dihydro-1<I>H</I>-purine-2,8-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-7,9-dihydro-1H-purine-2,8-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-azanyl-7,9-dihydro-1H-purine-2,8-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-amino-7,9-dihydro-1H-purine-2,8-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XFBOJHLYDJZYSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.04432442 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H5N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12=C(NC(=O)N=C1NC(=O)N2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C12=C(NC(=O)N=C1NC(=O)N2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.04432442 12 0 0 0 0 0 0 0 1 -1