51360281 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 51 52 53 54 55 56 57 58 59 60 8 8 8 8 7 7 7 7 7 7 7 6 6 6 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 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 17 18 18 18 19 19 19 20 20 20 21 22 22 22 23 23 24 25 25 26 27 28 28 28 29 29 30 31 31 31 33 14 15 12 38 13 41 16 14 17 21 16 18 28 24 25 31 21 27 17 33 32 33 32 59 60 13 14 34 15 35 36 16 37 27 23 39 40 20 24 26 22 42 43 44 25 45 46 26 29 30 47 48 49 32 50 51 52 30 54 53 55 56 57 58 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 12 2 14 13 34 2 1 13 3 12 15 35 1 1 14 1 5 12 36 1 1 15 1 13 16 37 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 51 52 53 54 55 56 57 58 59 60 7.4661 6.8902 9.0183 9.2457 5.8025 10.1117 14.4698 4.3333 5.2407 3.5179 2.5022 7.297 8.2751 6.797 8.3797 9.2457 5.1379 10.9777 13.5758 14.4698 5.3062 15.3758 11.8438 13.5758 15.3758 12.7098 4.2251 10.1117 11.8438 12.7098 14.4582 3.4151 4.4307 7.6872 8.854 6.5748 8.3472 7.2547 11.3763 10.5792 8.8894 14.8634 14.0652 5.5593 15.9867 15.5849 15.5849 15.9867 12.7098 9.4917 10.1117 10.7317 12.7098 11.3068 13.8382 14.451 15.0782 4.4944 2 2.4385 0.9655 -1.5572 -1.1049 2.0588 0.3269 0.5588 -0.9759 0.9841 -1.4071 -1.5852 -0.1822 -0.6436 -0.4357 0.2224 0.5588 1.0588 -0.4124 1.0588 0.5588 1.0934 1.1882 0.5796 0.5588 -0.4412 -0.462 1.0588 -0.0041 -0.4412 -0.4412 -0.9412 -1.9758 -0.5905 -1.9935 -1.1255 -0.2135 0.8012 1.1779 -2.0588 1.5337 1.5337 -1.7113 1.5725 1.5632 1.7542 0.4735 1.1633 -1.0457 -0.3559 1.6788 -0.4412 -1.0612 -0.4412 -1.5612 -0.7512 -1.9686 -2.5958 -1.983 -2.6102 -0.5457 0.4345 8 8 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 8 8 5 5 8 8 9 9 10 10 12 13 14 15 17 19 19 23 23 24 27 29 17 21 21 27 17 33 32 33 2 3 5 16 27 24 26 26 29 30 32 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 716 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000003C5880000000000058B1FC00001E00100800000C1CE19F0637F0BF4C1600A8032773740282802D3112A009D8216874988B7836C0D9D59F64086FA602DBC827BA95C20E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]tetrahydrofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxolanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-<I>N</I>-methyl-<I>N</I>-[(1-methyl-3,4-dihydro-2<I>H</I>-quinolin-6-yl)methyl]oxolane-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxolane-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3,4-bis(oxidanyl)oxolane-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-N-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]tetrahydrofuran-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N7O4/c1-27-7-3-4-13-8-12(5-6-14(13)27)9-28(2)21(32)18-16(30)17(31)22(33-18)29-11-26-15-19(23)24-10-25-20(15)29/h5-6,8,10-11,16-18,22,30-31H,3-4,7,9H2,1-2H3,(H2,23,24,25)/t16-,17+,18-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BEEKFKNMYOAQGU-RQXXJAGISA-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 2021.05.07 453.21245237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC2=C1C=CC(=C2)CN(C)C(=O)C3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCCC2=C1C=CC(=C2)CN(C)C(=O)[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.21245237 33 4 4 0 0 0 0 0 1 -1