66625916 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 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 24 24 24 25 25 25 26 26 27 28 28 29 30 30 31 31 32 32 33 16 17 14 41 15 42 18 44 34 59 34 16 19 20 20 21 19 23 22 23 22 50 51 27 29 52 28 57 58 15 16 35 17 36 37 18 38 39 40 21 43 22 45 25 26 29 28 46 47 27 30 31 34 48 49 32 53 33 54 33 55 56 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 14 2 16 15 35 2 1 15 3 14 17 36 1 1 16 1 7 14 37 1 1 17 1 15 18 38 1 1 28 13 25 34 48 3 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 4.4775 1.9395 3.2213 6.2021 6.1526 4.5063 3.2152 3.2152 1.403 0.5369 1.403 3.5743 5.5313 2.9395 3.5287 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 3.5743 3.8849 2.628 2.628 4.8634 4.1579 1.762 1.762 0.896 0.896 5.1741 2.659 3.9678 3.9635 5.0311 5.6368 4.844 1.6304 3.637 4.4188 6.7043 0 3.8644 3.2711 4.6708 4.7779 0.866 1.9399 3.7669 1.762 1.762 0.3591 0.3591 6.138 5.3387 6.3452 4.3726 4.877 6.6349 5.5507 13.8306 14.3686 3.1147 1.5053 3.31 1.81 0.31 9.9076 11.9295 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 11.5171 12.4676 11.2123 10.2123 12.6738 10.7123 11.7123 9.7124 11.2123 10.2123 13.6243 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 5.9142 3.12 13.0873 12.5549 12.0845 10.7123 0 0 9.3183 12.3323 9.0924 11.5223 9.9024 12.0574 11.3402 14.4199 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 3 8 8 8 7 7 8 8 9 9 10 10 12 12 14 15 16 17 19 21 24 24 26 26 27 28 30 31 32 19 20 20 21 19 23 22 23 27 29 2 3 7 18 21 22 26 29 27 30 31 13 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C3CE19F063DF8FFCD9600A80336F76C0082802D3112A009D9A1B874988B78F2C0D9D19E64086F9002DBC827F8F9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid;(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(1H-indol-3-yl)propanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)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-(hydroxymethyl)oxolane-3,4-diol;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,3R,4S,5R)-2-adenin-9-yl-5-methylol-tetrahydrofuran-3,4-diol;2-amino-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.C10H13N5O4/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(18)6(17)4(1-16)19-10/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t;4-,6-,7-,10-/m.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMLAAJXRIBWXBL-LPEHXXKESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.18663154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.5 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)CO)O)O)N SMILES Isomeric 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)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.18663154 34 5 4 1 0 0 0 0 2 -1