57496913 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 61 15 8 8 8 8 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 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 4 5 6 7 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 26 26 26 26 27 27 28 28 29 30 30 32 33 34 34 35 35 36 36 37 5 6 7 8 19 20 17 44 18 45 21 31 53 31 19 22 23 23 24 22 29 25 29 25 54 55 32 33 52 27 57 58 18 19 38 20 39 40 21 41 42 43 24 46 25 27 28 47 48 31 49 30 33 50 32 34 35 51 36 56 37 59 37 60 61 1 1 1 2 1 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 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 17 3 19 18 38 2 1 18 4 20 17 39 2 1 19 2 10 17 40 1 1 20 2 21 18 41 2 1 27 16 26 31 49 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 61 8.4752 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 10.3008 4.6783 4.6783 2.866 2 2.866 13.677 10.9053 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 11.9209 11.0081 12.7309 2 13.6756 10.198 14.2633 12.7318 14.0823 15.2579 15.0768 15.6646 4.1201 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 11.5733 12.3662 10.4421 1.4631 12.2302 13.8675 8.8084 2.3291 3.403 13.7179 10.3393 11.4075 15.6223 15.329 16.2812 1.6512 -0.1132 0.3912 2.149 1.0649 2.2376 0.8412 2.4613 0.8346 -1.3711 -2.9806 -1.1758 -2.6758 -4.1758 3.8958 3.4104 0.3895 1.1974 -0.4206 0.8868 1.4732 -1.6758 -2.1758 -2.6758 -3.1758 2.0074 2.4157 2.5938 -1.6758 2.2841 1.8293 3.0931 3.5878 1.3706 2.9886 1.266 2.0751 -0.1625 1.6351 -0.8597 0.6044 1.9866 1.9046 0.9287 2.6091 -2.1758 1.494 1.5759 2.6688 -1.3658 3.9523 4.4858 0.2752 -4.4858 -4.4858 0.869 3.6636 3.774 3.4902 0.6996 2.0103 8 8 8 8 8 8 8 8 8 8 6 5 5 6 8 8 5 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 13 15 15 17 18 19 20 22 24 27 28 28 30 30 32 34 35 36 22 23 23 24 22 29 25 29 32 33 3 4 10 21 24 25 16 30 33 32 34 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 875 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC02000000000000000000000000000162C480003C400000000000005801FE00001E00100820000C3CE19F063DF8FFCD9710A84336F76C8082802D3112A009D9A1B874988B78F2C0D9D19E64086F9002DBC827F8F9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-3-(1H-indol-3-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propionic acid [[(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14-,16-,17+,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFQVDHDRFCKAAW-UTLOCHQNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.14239775 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N7O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)OP(=O)(O)OC[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 234 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.14239775 37 5 5 0 0 0 0 0 1 -1