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54 6 29 52 93 1 1 55 6 53 61 94 1 1 57 13 58 59 97 1 1 58 14 60 57 98 2 1 59 8 57 62 99 1 1 60 8 30 58 100 1 1 71 19 77 72 112 2 1 72 22 71 73 113 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 13.1003 18.6714 10.1063 22.9475 16.1368 21.934 13.5988 7.4635 19.5843 14.8806 17.8614 19.588 9.0192 6.892 22.6368 9.2412 12.6018 12.2334 9.6048 13.9672 18.5686 11.6048 10.6078 10.9715 23.2581 23.898 21.9969 14.8745 21.6522 5.801 14.8745 21.6466 13.0623 23.4651 4.3306 5.2422 12.1963 8.6018 24.3259 13.0623 23.4547 3.5197 2.5016 7.0729 8.2214 6.5259 5.3714 14.5988 15.188 16.1385 15.1852 20.3943 20.396 21.3448 21.3476 16.9486 8.2749 7.2972 8.3777 6.7956 21.6583 9.2429 13.9283 15.4582 22.5974 21.0658 13.9283 5.1377 22.5939 5.3032 10.1033 11.1033 11.6018 4.2242 13.0623 23.4582 9.6018 12.1963 3.4151 24.3294 4.4332 8.0168 8.0196 7.0668 6.3214 7.4759 14.3183 15.6272 16.6905 14.5727 20.4902 19.8431 20.9057 21.9602 17.2962 16.5033 8.8534 7.6882 8.3442 6.4589 21.6377 21.0445 15.2963 9.8533 9.456 16.0782 19.6539 20.4458 8.8914 7.2573 5.5553 9.4833 10.7943 11.0189 11.7084 9.4931 10.1841 11.697 11.6593 24.8674 12.5254 13.5992 12.2248 4.498 10.2988 23.9906 22.9167 23.8648 24.3594 2 2.4368 8.2132 7.6027 4.9092 5.2446 -1.1739 -0.7808 2.2953 2.8119 -2.5452 -0.1054 -2.0408 3.8932 -1.1891 -0.283 -1.3672 0.9865 5.9609 6.4169 1.8614 2.7968 -0.3071 -1.6724 1.4302 -0.6754 0.2139 1.4267 3.1605 1.7938 3.7624 2.5013 3.1226 -3.8031 -1.865 4.5347 -5.4126 -3.4744 -3.6078 -1.676 3.88 6.2697 -5.1078 -0.3001 -3.179 -6.6078 -4.676 6.4507 5.0495 0.2025 -2.0827 -2.437 -1.1458 -2.0426 -1.2346 -1.5452 -2.8526 -0.6027 0.3973 -0.9134 0.7047 -0.9588 5.293 5.5026 4.2983 4.6375 1.6552 3.7968 -4.1078 -4.6078 -2.173 -2.6677 -5.1078 5.2752 -3.173 3.6742 0.5633 0.5616 -0.3053 4.8684 -5.6078 -3.676 -0.3019 -4.1078 5.4562 -2.179 6.8574 -1.1038 0.5056 -0.7915 -1.4581 -2.7493 -1.4896 -0.7969 -1.8277 -2.9485 -1.2152 0.1168 -1.351 0.8006 -0.4454 -0.5274 5.0698 5.9838 3.6792 5.158 2.2748 1.7425 0.1771 3.6881 4.3791 -4.6078 1.603 -2.6655 6.5676 6.9178 3.1078 0.5644 1.099 -0.5164 -0.9161 -0.9123 -0.5149 -1.3615 -3.7978 -1.8708 -6.9178 -6.9178 1.4256 7.4741 3.698 -4.9878 -4.9841 3.8903 2.9153 5.4139 4.4328 1.0946 -3.3562 -1.5591 -0.5389 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 6 6 5 5 6 6 5 5 8 8 8 8 8 6 6 8 8 8 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 42 42 44 44 45 45 46 46 48 49 50 51 52 53 54 55 57 58 59 60 63 65 67 68 69 71 72 74 82 84 63 64 65 66 68 70 64 67 66 69 63 78 65 80 70 74 68 81 75 78 82 83 76 80 79 81 83 84 82 86 85 86 7 10 56 28 9 12 29 61 13 14 62 30 67 69 75 74 76 19 22 79 84 85 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 39 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000162C58B122C58B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-hydroxy-butoxy]-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-oxo-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-hydroxybutoxy]-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy]-oxophosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-[[(2<I>R</I>,3<I>S</I>)-4-(6-aminopurin-9-yl)-3-[[(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]methoxy-hydroxyphosphoryl]oxy-2-hydroxybutoxy]-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-oxophosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hydroxybutoxy]-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-oxophosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S)-4-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-butoxy]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-oxidanylidene-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S)-4-adenin-9-yl-3-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-hydroxy-butoxy]-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H48N20O23P4/c40-29-19-33(48-6-44-29)56(10-52-19)1-15(81-85(69,70)76-5-17-23(61)26(64)37(77-17)57-11-53-20-30(41)45-7-49-34(20)57)14(60)2-75-86(71,72)82-28-25(63)16(78-39(28)59-13-55-22-32(43)47-9-51-36(22)59)3-73-83(65)80-27-24(62)18(4-74-84(66,67)68)79-38(27)58-12-54-21-31(42)46-8-50-35(21)58/h6-18,23-28,37-39,60-64H,1-5H2,(H11-,40,41,42,43,44,45,46,47,48,49,50,51,66,67,68,69,70,71,72)/p+1/t14-,15+,16-,17-,18-,23-,24-,25-,26-,27-,28-,37-,38-,39-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATTZNGGWPCWXHL-SRQDNTBLSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1289.22299088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H49N20O23P4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1289.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)CC(C(COP(=O)(O)OC3C(C(OC3N4C=NC5=C(N=CN=C54)N)CO[P+](=O)OC6C(C(OC6N7C=NC8=C(N=CN=C87)N)COP(=O)(O)O)O)O)O)OP(=O)(O)OCC9C(C(C(O9)N1C=NC2=C(N=CN=C21)N)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C[C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)CO[P+](=O)O[C@@H]6[C@@H]([C@H](O[C@H]6N7C=NC8=C(N=CN=C87)N)COP(=O)(O)O)O)O)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C(N=CN=C21)N)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 621 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1289.22299088 86 14 14 0 0 0 0 0 1 -1