67256803 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 62 63 64 15 8 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 1 1 2 2 3 3 4 4 5 6 7 9 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 25 27 28 28 28 29 29 29 30 30 31 32 32 33 34 34 35 35 36 36 37 5 6 7 8 20 21 18 45 19 46 22 55 56 38 64 38 20 23 24 24 25 23 27 26 27 26 51 52 31 33 57 32 62 63 19 20 39 21 40 41 22 42 43 44 25 47 26 48 29 30 33 32 49 50 31 34 35 38 53 54 36 58 37 59 37 60 61 1 1 1 2 1 1 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 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 18 3 20 19 39 2 1 19 4 18 21 40 1 1 20 2 11 18 41 1 1 21 2 19 22 42 1 1 32 17 29 38 53 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 62 63 64 7.0121 4.4775 1.9395 3.2213 6.2021 7.8221 7.5985 6.4257 6.9945 5.3482 3.2152 3.2152 1.403 0.5369 1.403 4.4162 6.3732 2.9395 3.5287 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 4.4162 4.7268 3.47 3.47 5.7053 4.9998 2.6039 2.6039 1.7379 1.7379 6.016 2.659 3.9678 3.9635 5.0311 5.6368 4.844 1.6304 3.637 4.4188 0 4.7063 4.113 0.866 1.9399 6.312 5.6198 8.3881 7.3453 4.6088 2.6039 2.6039 1.201 1.201 6.9799 6.1806 7.1871 6.1371 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 13.8308 14.3689 3.1147 1.5053 3.31 1.81 0.31 9.9079 11.9298 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 11.5173 12.4678 11.2126 10.2126 12.6741 10.7126 11.7126 9.7126 11.2126 10.2126 13.6246 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 13.0875 12.5552 0 0 12.8019 10.7126 6.4703 4.7611 9.3185 12.3326 9.0926 11.5226 9.9026 12.0576 11.3404 14.4201 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 5 8 8 8 11 11 12 12 13 13 14 14 16 16 18 19 20 21 23 25 28 28 30 30 31 32 34 35 36 23 24 24 25 23 27 26 27 31 33 3 4 11 22 25 26 30 33 31 34 35 17 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 725 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BBC02000000000000000000000000000162C480003C400000000000005801FE00001E00100820000C3CE19F063DF8FFCD9710A84336F76C8082802D3112A009D9A1B874988B78F2C0D9D19E64086F9002DBC827F8F9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 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;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid;[(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 dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 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 dihydrogen phosphate;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.C10H14N5O7P/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t9-;4-,6-,7-,10-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSZQGYGXKPKKRO-IEMOAEIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.15296243 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N7O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)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)O)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 265 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.15296243 38 5 5 0 0 0 0 0 2 -1