57392478 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 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 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 24 24 25 25 26 27 28 29 29 30 30 31 31 32 14 15 12 39 13 40 16 20 20 14 17 18 18 19 17 26 23 26 27 28 48 23 50 51 13 14 33 15 34 35 16 36 37 38 19 41 23 21 22 42 43 24 44 45 25 28 27 29 46 30 47 31 49 32 52 32 53 54 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 2 1 2 1 2 1 1 1 1 1 2 1 1 12 2 14 13 33 2 1 13 3 12 15 34 1 1 14 1 6 12 35 1 1 15 1 13 16 36 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 5.9405 3.4026 4.6844 7.6651 8.3724 4.6783 4.6783 2.866 2 12.3032 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 8.4752 9.388 10.198 2.866 11.1109 11.9722 2 12.713 11.315 12.1835 13.6651 13.1356 13.8764 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 9.0404 9.8332 10.5456 9.7528 1.4631 10.8986 12.6104 11.7242 2.3291 3.403 14.1245 13.2666 14.4668 0.5295 1.0339 2.7917 1.7076 3.2886 -0.7284 -2.3379 -0.5331 -2.0331 0.9826 -3.5331 1.0321 1.8402 0.2221 1.5295 2.1159 -1.0331 -1.5331 -2.0331 2.2939 1.8856 2.472 -2.5331 2.0637 2.56 -1.0331 1.8883 1.0908 3.5374 2.194 3.8431 3.1714 1.5851 2.2778 -0.217 1.2471 2.6293 2.5473 1.5714 3.2518 -1.5331 1.3722 1.4542 2.9854 2.9035 -0.7231 0.6315 0.4441 3.9539 -3.8431 -3.8431 1.7776 4.4491 3.361 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 24 24 25 25 27 29 30 31 17 18 18 19 17 26 23 26 27 28 2 3 6 16 19 23 25 28 27 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 673 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF8FFCD9600A80336F76C0082802D3112A009D9A13874988B78F2C0D9D19E64086F9002DBC827F8F9FA8E80000000000200000000000000040000000000000000 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 3-(1H-indol-3-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-indol-3-yl)propanoic 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 3-(1<I>H</I>-indol-3-yl)propanoate 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 3-(1H-indol-3-yl)propanoate 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 3-(1H-indol-3-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1H-indol-3-yl)propionic 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/C21H22N6O5/c22-19-16-20(25-9-24-19)27(10-26-16)21-18(30)17(29)14(32-21)8-31-15(28)6-5-11-7-23-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,17-18,21,23,29-30H,5-6,8H2,(H2,22,24,25)/t14-,17-,18-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FKVXVHHCGZVXGA-HAXDFEGKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.16516782 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CCC(=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)CCC(=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 2021.05.07 438.16516782 32 4 4 0 0 0 0 0 1 -1