1917 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 8 8 7 7 7 7 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 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 17 17 17 18 18 18 15 16 12 13 28 12 14 14 16 17 15 16 18 8 9 12 19 10 20 21 11 22 23 11 24 25 26 27 14 15 29 30 31 32 33 34 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 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 3.732 2 5.5443 5.5443 3.732 2.866 7.1279 7.7157 7.7157 8.6668 8.6668 6.1279 4.5981 4.5981 3.732 2.866 3.732 2 6.8464 7.1788 7.9679 7.9679 7.1788 8.7956 9.2834 9.2834 8.7956 5.7369 3.112 3.732 4.352 2.31 1.4631 1.69 2 -1 0.8047 -0.8047 -1 0.5 -0 -0.809 0.809 -0.5 0.5 0 0.5 -0.5 1 -0.5 -2 1 -0.5524 -1.119 -1.3754 1.3754 1.119 -1.1064 -0.4352 0.4352 1.1064 1.394 -2 -2.62 -2 1.5369 1.31 0.4631 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 16 15 16 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B0000000000000000000000000000001E20000002C0000000000000058018000001E00100000000D0881970403B017C99000A8010770740080802D8710A0011101B8544080480A40C820140088081722C000611000000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dimethyl-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-dimethyl-7H-purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dimethyl-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-dimethyl-7H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SCVHFRLUNIOSGI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.12732577 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)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 2021.10.14 248.12732577 18 0 0 0 0 0 0 0 1 -1