1329 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 38 39 40 41 42 43 44 45 46 8 8 7 7 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 17 12 13 32 12 14 14 16 17 15 17 18 8 9 12 23 10 24 25 11 26 27 11 28 29 30 31 14 15 19 33 34 20 35 36 21 37 38 22 39 40 41 42 43 44 45 46 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 5.4641 3.732 7.2764 7.2764 5.4641 4.5981 8.86 9.4477 9.4477 10.3988 10.3988 7.86 6.3301 6.3301 5.4641 5.4641 4.5981 3.732 4.5981 2.866 4.5981 2 8.5785 8.9108 9.6999 9.6999 8.9108 10.5277 11.0154 11.0154 10.5277 7.469 5.6762 6.0747 4.1306 3.3335 4.386 3.9875 2.4675 3.2646 3.9781 4.5981 5.2181 2.31 1.4631 1.69 2.75 -0.25 1.5547 -0.0547 -0.25 1.25 0.75 -0.059 1.559 0.25 1.25 0.75 1.25 0.25 1.75 -1.25 0.25 1.75 -1.75 1.25 -2.75 1.75 1.3024 -0.369 -0.6254 2.1254 1.869 -0.3565 0.3148 1.1852 1.8564 2.144 -1.8326 -1.1423 2.225 2.225 -1.1674 -1.8577 0.7751 0.7751 -2.75 -3.37 -2.75 2.2869 2.06 1.2131 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 13 13 12 13 12 14 14 17 15 17 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 436 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001E20000002C0000000000000058018000001E00100000000D08C1970403B017C99000A8010770740080802D8710A0011101B8544080480A40C820140088081722C000611000000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dipropyl-7<I>H</I>-purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FFBDFADSZUINTG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.18992602 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.18992602 22 0 0 0 0 0 0 0 1 -1