647508 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 47 48 49 50 16 8 8 7 7 7 7 6 6 6 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 13 17 15 16 8 10 13 12 16 19 12 13 15 16 35 9 27 28 11 29 30 12 15 14 31 32 18 33 34 20 36 37 38 39 40 41 42 43 21 44 45 22 23 24 46 25 47 26 48 26 49 50 1 1 2 2 1 1 1 1 1 1 1 2 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 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 7.1279 3.732 2 5.5443 3.732 5.5443 2.866 5.855 6.8335 4.5981 7.1441 4.5981 6.1279 8.1226 3.732 2.866 7.6279 8.4333 3.732 8.6279 9.1279 10.1279 8.6279 10.6279 9.1279 10.1279 5.8344 5.2411 6.854 7.4473 7.1236 6.5303 8.1432 8.7364 2.3291 7.0453 7.7356 9.0226 8.6259 7.844 3.112 3.732 4.352 9.2105 8.5202 10.4379 8.0079 11.2479 8.8179 10.4379 -0.3023 1.6977 -1.3023 0.5024 -1.3023 -1.107 0.1977 1.4529 1.6592 0.1977 2.6097 -0.8023 -0.3023 2.8159 0.6977 -0.8023 -1.1683 3.7664 -2.3023 -1.1683 -2.0344 -2.0344 -2.9004 -2.9004 -3.7664 -3.7664 2.0726 1.5403 1.0395 1.5718 3.2293 2.697 2.1962 2.7285 0.5077 -1.3804 -1.7789 3.5738 4.3557 3.959 -2.3023 -2.9223 -2.3023 -0.9563 -0.5578 -1.4974 -2.9004 -2.9004 -4.3034 -4.3034 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 10 10 21 21 22 23 24 25 10 13 12 16 12 13 15 16 12 15 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 498 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000000000001600000003C400000000000005801C000001E04100000000C08C5DE04B3B097CC1008A8032772740082D02D6710B009D801A854C888682AE0D930942088288722C888671080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-amyl-3-methyl-8-(phenethylthio)xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZNKHQWGJWCXYRV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.16199719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H24N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCN1C2=C(N=C1SCCC3=CC=CC=C3)N(C(=O)NC2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 372.16199719 26 0 0 0 0 0 0 0 1 -1