44143234 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 16 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 1 1 1 2 2 3 3 4 4 5 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 37 38 40 5 6 7 8 29 30 27 83 28 84 35 15 16 17 18 29 36 37 37 38 36 40 39 40 39 87 88 19 41 42 20 43 44 21 45 46 22 47 48 23 49 50 24 51 52 25 53 54 26 55 56 31 57 58 32 59 60 33 61 62 34 63 64 28 29 65 30 66 67 35 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 38 85 39 86 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 27 3 29 28 65 2 1 28 4 27 30 66 1 1 29 2 10 27 67 1 1 30 2 28 35 68 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 7.1021 4.5674 2.0295 3.3113 6.292 7.9121 7.6884 6.5157 4.001 3.3052 3.3052 1.4929 0.6269 1.4929 4.8671 3.135 3.501 4.501 5.7331 2.269 4.001 4.001 6.5991 1.403 3.501 4.501 3.0295 3.6186 3.6158 4.5692 7.4651 0.5369 4.001 4.001 5.3792 2.359 3.8888 2.359 1.4929 0.6269 5.2656 4.4685 2.7365 3.5335 3.0261 3.0261 4.976 4.976 5.3346 6.1316 2.6675 1.8705 4.476 4.476 3.5261 3.5261 6.9976 6.2006 1.0044 1.8015 3.0261 3.0261 4.976 4.976 2.7489 4.0578 4.0535 5.1211 7.1551 8.0021 7.7751 0.8469 0 0.2269 4.538 4.311 3.4641 3.4641 3.691 4.538 5.7268 4.934 1.7204 3.7269 4.5088 0.09 0.956 2.0299 6.1371 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 13.0948 3.1147 1.5053 3.31 1.81 0.31 13.5948 12.5948 13.9608 12.2288 13.0948 13.0948 14.8268 11.3627 13.5948 12.5948 15.6929 10.4967 4.8753 5.6833 4.0652 5.3726 13.0948 13.0948 16.5589 9.6307 5.959 2.81 2.31 1.81 1.31 2.81 14.0697 14.0697 12.1198 12.1198 14.3593 13.5623 11.8302 12.6273 12.6198 12.6198 13.5697 13.5697 14.4283 15.2254 11.7613 10.9642 14.0697 14.0697 12.1198 12.1198 16.0914 15.2943 10.0982 10.8952 5.4282 6.1209 3.6261 5.0902 12.5579 12.7848 13.6317 13.6317 13.4048 12.5579 16.2489 17.0958 16.8689 9.9407 9.0938 9.3207 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 8 8 8 8 8 8 8 8 6 6 5 5 8 8 10 10 11 11 12 12 13 13 27 28 29 30 36 38 36 37 37 38 36 40 39 40 3 4 10 35 38 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 633 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8004000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BF4C1600A0010661643080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 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 sulfate;tetrabutylammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl sulfate;tetrabutylammonium 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 sulfate;tetrabutylazanium 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 sulfate;tetrabutylazanium 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 sulfate;tetrabutylazanium 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 sulfate;tetrabutylammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H36N.C10H13N5O7S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;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/h5-16H2,1-4H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H,18,19,20)/q+1;/p-1/t;4-,6-,7-,10-/m.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSZSKCLOLHTNBW-LPEHXXKESA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.33051906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H48N6O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[N+](CCCC)(CCCC)CCCC.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)[O-])O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC[N+](CCCC)(CCCC)CCCC.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.33051906 40 4 4 0 0 0 0 0 2 -1