3433 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 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 13 14 15 15 15 16 16 16 17 17 18 18 19 14 19 11 12 8 10 11 11 12 15 9 13 22 8 13 9 12 14 20 21 16 17 23 24 25 26 27 28 18 29 19 30 31 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 3.4782 2.7166 4.4487 4.4487 3.5827 6.261 6.261 5.3147 5.3147 4.4487 3.5827 4.4487 6.8446 3.5827 2.7166 7.8446 2.6691 2 2.5 4.6608 5.0593 6.4536 3.0266 2.1797 2.4066 7.8446 8.4646 7.8446 2.5402 1.3834 2.2478 -2.6433 -0.1488 2.8512 -0.1488 1.3512 1.656 0.0465 0.3512 1.3512 -1.1488 0.3512 1.8512 0.8512 -1.6488 1.8512 0.8512 -1.2421 -1.9852 -2.8512 -1.7314 -1.0411 2.2453 2.3882 2.1612 1.3143 0.2312 0.8512 1.4712 -0.6356 -1.9204 -3.4176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 7 7 8 9 14 17 18 14 19 8 11 11 12 9 13 8 13 9 12 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 402 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0000000000000000000000000000001624000002C000000000000005801E000001E0010000000080CE1970633B497C99440A801AF72F40082882DA730A0099901BE5CC88E6E3AC4FD3B9719A8ECD733D8A9E69811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-furylmethyl)-1,8-dimethyl-7H-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-furanylmethyl)-1,8-dimethyl-7H-purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(furan-2-ylmethyl)-1,8-dimethyl-7<I>H</I>-purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-furfuryl)-1,8-dimethyl-7H-purine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KGQZGCIVHYLPBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.09094026 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.09094026 19 0 0 0 0 0 0 0 1 -1