132123 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 35 36 37 8 8 8 8 7 7 7 7 7 6 6 6 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 17 17 18 19 19 20 20 21 21 21 22 23 15 16 24 37 24 10 12 14 12 18 30 13 14 15 17 31 16 18 11 25 26 15 27 28 13 16 29 19 20 32 22 33 23 34 22 23 24 35 36 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 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 35 36 37 5.6103 2.866 9.4778 7.8314 4.6783 2.866 4.6783 7.2566 2 4.9889 5.9674 3.732 3.732 5.2619 6.2781 2.866 7.5673 2 8.5458 6.8994 8.1886 8.8564 7.2101 8.4993 4.9684 4.3751 5.988 6.5812 5.8819 2.866 7.6707 1.4631 8.9598 6.2928 9.4631 6.796 9.6704 0.7984 -4.8579 4.2686 4.8067 -2.0532 -1.8579 -3.6626 0.2603 -3.3579 -1.1027 -0.8964 -2.3579 -3.3579 -2.8579 0.0541 -3.8579 1.2108 -2.3579 1.417 1.9551 3.1118 2.3676 2.9056 4.0624 -0.483 -1.0153 -1.5161 -0.9838 -2.8579 -1.2379 -0.2012 -2.0479 0.9556 1.8273 2.4954 3.3671 4.8579 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 9 12 13 17 17 19 20 21 21 12 14 12 18 13 14 16 18 13 16 19 20 22 23 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B80000000000000000000000000000016000000030400000000000004001C000001E00100800000C08C19E0435F897CC1200A80327F37C0082802D3712A009D881A87CC8886E3AC0DDB19471886CD403C8D9E798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[1-oxo-3-(6-oxo-3H-purin-9-yl)propyl]amino]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(6-oxo-3<I>H</I>-purin-9-yl)propanoylamino]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(6-oxo-3H-purin-9-yl)propanoylamino]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(6-oxidanylidene-3H-purin-9-yl)propanoylamino]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(6-keto-3H-purin-9-yl)propanoylamino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMPOIZCOJJMTHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.09675391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2NC=NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2NC=NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.09675391 24 0 0 0 0 0 0 0 1 -1