9865604 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 16 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 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 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 21 21 22 22 22 23 24 24 27 17 18 22 13 16 14 36 15 37 26 50 26 16 19 20 20 23 19 27 24 45 46 25 27 25 48 49 14 17 28 15 29 16 30 31 32 33 21 34 35 23 38 24 39 40 41 42 43 25 26 44 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 1 1 1 13 2 14 17 28 1 1 14 3 15 13 29 2 1 15 4 16 14 30 2 1 16 2 7 15 31 1 1 24 10 21 26 44 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 7.6651 5.9405 4.6844 3.4026 11.9209 11.2137 4.6783 4.6783 2.866 10.0952 2 2.866 5.9422 4.9917 4.4026 4.9889 6.7523 8.4752 3.732 5.2619 9.388 7.7679 3.732 10.198 2.866 11.1109 2 6.4942 5.4309 4.122 5.4266 7.0999 6.307 8.8227 8.0299 5.1 3.0935 5.8819 9.0404 9.8332 7.1512 7.8317 8.3846 9.6321 10.5974 9.5293 1.4631 2.3291 3.403 12.4869 1.714 0.5359 2.7982 1.0403 2.6565 1.0754 -0.722 -2.3314 -0.5267 3.4731 -2.0267 -3.5267 1.5359 1.8466 1.0386 0.2286 2.1223 2.3004 -1.0267 -1.5267 1.8921 0.7193 -2.0267 2.4784 -2.5267 2.0701 -1.0267 1.2535 2.2842 1.5915 -0.2106 2.6357 2.5538 2.8138 2.7318 3.2582 1.5778 -1.5267 1.3786 1.4606 0.6555 0.1026 0.783 2.7316 3.8367 3.7263 -0.7167 -3.8367 -3.8367 2.4034 8 8 8 8 8 8 8 8 5 6 6 5 8 8 3 7 7 8 8 9 9 11 11 13 14 15 16 19 23 24 19 20 20 23 19 27 25 27 17 3 4 7 23 25 10 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B8004000000000000000000000000001624000002C000000000000005801F800001E0410080000083CE5D70687F8BF4C1608A80106F16C0080802D1110B00150A1A8541083581260C8401E44080F1002F30020B000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxy-propyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxypropyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl]-methylsulfonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxypropyl)-[[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-amino-3-carboxypropyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-methyl-sulfanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(3-amino-3-carboxy-propyl)-methyl-sulfonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MEFKEPWMEQBLKI-YDBXVIPQSA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.14506403 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H23N6O5S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[S+](CCC(C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 184 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 399.14506403 27 5 4 1 0 0 0 0 1 -1