57397751 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 8 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 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 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 25 25 26 26 27 28 29 30 30 31 31 32 32 33 14 15 12 40 13 41 16 20 20 14 17 18 18 19 17 27 24 27 28 29 51 24 53 54 13 14 34 15 35 36 16 37 38 39 19 42 24 21 22 43 44 23 45 46 25 47 48 26 29 28 30 49 31 50 32 52 33 55 33 56 57 1 1 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 12 2 14 13 34 2 1 13 3 12 15 35 1 1 14 1 6 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 5.9405 3.4026 4.6844 7.6651 8.3724 4.6783 4.6783 2.866 2 12.8669 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 8.4752 9.388 10.198 11.1109 2.866 11.9209 12.8655 2 13.4533 11.9218 13.2723 14.4478 14.2668 14.8546 4.1201 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 9.0404 9.8332 10.5456 9.7528 10.7633 11.5561 1.4631 11.4202 13.0575 12.9078 2.3291 3.403 14.8123 14.519 15.4712 0.18 0.6844 2.4422 1.358 2.9391 -1.0779 -2.6874 -0.8826 -2.3826 3.6026 -3.8826 0.6826 1.4906 -0.1274 1.18 1.7664 -1.3826 -1.8826 -2.3826 1.9444 1.5361 2.1225 1.7142 -2.8826 2.3006 1.9909 -1.3826 2.8 3.2946 1.0774 2.6954 0.9729 1.7819 0.1307 1.9283 -0.5666 0.8976 2.2798 2.1978 1.2219 2.9023 -1.8826 1.0227 1.1047 2.6359 2.554 1.2008 1.2827 -1.0726 3.6591 4.1926 0.5758 -4.1926 -4.1926 3.197 0.4065 1.7171 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 12 13 14 15 17 19 25 25 26 26 28 30 31 32 17 18 18 19 17 27 24 27 28 29 2 3 6 16 19 24 26 29 28 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 688 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF8FFCD9600A80336F76C0082802D3112A009D9A13874988B78F2C0D9D19E64086F9002DBC827F8F8FA8E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl 4-(1H-indol-3-yl)butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-indol-3-yl)butanoic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-(1<I>H</I>-indol-3-yl)butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-(1H-indol-3-yl)butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-(1H-indol-3-yl)butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1H-indol-3-yl)butyric acid [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N6O5/c23-20-17-21(26-10-25-20)28(11-27-17)22-19(31)18(30)15(33-22)9-32-16(29)7-3-4-12-8-24-14-6-2-1-5-13(12)14/h1-2,5-6,8,10-11,15,18-19,22,24,30-31H,3-4,7,9H2,(H2,23,25,26)/t15-,18-,19-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NSTYWSQXJPORMG-CIVUBGFFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18081789 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CCCC(=O)OCC3C(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)CCCC(=O)OC[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 2021.05.07 161 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18081789 33 4 4 0 0 0 0 0 1 -1