70869218 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 8 8 8 8 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 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 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 20 21 21 23 23 24 25 26 27 27 28 28 29 29 30 13 14 11 37 12 38 15 19 14 16 17 17 18 16 26 24 25 46 22 26 22 49 50 12 13 31 14 32 15 33 34 35 36 18 39 22 20 40 41 21 42 43 23 25 24 27 28 44 45 29 47 30 48 30 51 52 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 11 2 12 13 31 1 1 12 3 14 11 32 2 1 13 1 11 15 33 1 1 14 1 5 12 34 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 5.9405 4.6844 3.4026 7.6651 4.6783 4.6783 2.866 11.1441 2 2.866 4.9917 4.4026 5.9422 4.9889 6.7523 3.732 5.2619 3.732 8.4752 9.388 10.198 2.866 11.1427 11.7304 10.1989 2 11.5494 12.725 12.5439 13.1317 5.4309 4.122 6.4942 5.4266 7.0999 6.307 5.1 3.0935 5.8819 8.8227 8.0299 9.0404 9.8332 9.6973 1.4631 11.3346 11.185 13.0894 2.3291 3.403 12.7961 13.7483 0.269 2.5313 0.7734 1.4471 -0.9889 -2.5983 -0.7936 3.5136 -2.2936 -3.7936 1.5797 0.7717 1.269 -0.0384 1.8554 -1.2936 -1.7936 -2.2936 2.0335 1.6252 2.2115 -2.7936 1.9019 2.7109 3.2056 -1.2936 0.9884 2.6064 0.8838 1.6928 2.0173 1.3246 0.9866 -0.4775 2.3688 2.2869 2.9913 1.3109 -1.7936 2.5469 2.4649 1.1118 1.1937 3.57 -0.9836 4.1036 0.4868 3.108 -4.1036 -4.1036 0.3174 1.628 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 9 11 12 13 14 16 18 21 21 23 23 24 27 28 29 16 17 17 18 16 26 24 25 22 26 2 3 15 5 18 22 23 25 24 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0EB0E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethoxymethyl]tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethoxymethyl]oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-[2-(1<I>H</I>-indol-3-yl)ethoxymethyl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethoxymethyl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-(1H-indol-3-yl)ethoxymethyl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-adenin-9-yl-5-[2-(1H-indol-3-yl)ethoxymethyl]tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N6O4/c21-18-15-19(24-9-23-18)26(10-25-15)20-17(28)16(27)14(30-20)8-29-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-28H,5-6,8H2,(H2,21,23,24)/t14-,16-,17-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AXZKCXWVCZVJQS-WVSUBDOOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CCOCC3C(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 C1=CC=C2C(=C1)C(=CN2)CCOC[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 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 30 4 4 0 0 0 0 0 1 -1