46877389 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 15 15 15 15 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 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 16 16 17 18 18 19 19 20 21 22 24 27 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 49 50 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92 3 1 53 5 51 62 93 3 1 54 14 52 56 94 3 1 55 5 30 50 95 3 1 56 6 54 63 96 3 1 57 6 31 52 97 3 1 58 10 59 60 98 3 1 59 16 58 61 99 3 1 60 7 32 58 100 3 1 61 7 59 68 101 3 1 64 11 65 69 106 1 1 65 18 66 64 107 2 1 66 19 67 65 108 2 1 67 11 33 66 109 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 9.0748 14.6459 7.7646 19.5663 12.1112 6.0834 17.9776 9.5733 6.8503 15.4559 10.5645 10.8551 8.5763 8.4646 13.8358 15.9045 8.6788 9.2411 11.4051 19.0678 8.2079 15.2323 9.9416 7.3594 14.0595 8.1698 20.0648 20.4332 18.6994 10.849 4.9644 17.3419 12.2866 10.849 3.3637 17.0073 9.0367 5.348 19.1551 13.6776 13.0294 8.1707 3.9467 19.6904 9.0367 2.3644 18.5314 14.7614 15.6222 10.5733 11.1624 6.7441 12.113 7.4861 11.1596 7.0778 5.8772 16.3687 16.575 17.2356 17.5693 12.923 7.5763 9.6993 9.9089 10.9036 11.3088 18.0678 8.7851 9.9028 4.7602 11.4326 4.103 18.2041 16.6037 9.9028 3.7657 17.9962 13.0259 12.6886 13.8902 9.0367 3.359 18.7393 8.1707 4.9413 14.7579 19.8983 13.8971 10.2927 11.6016 6.2247 12.6649 7.8754 11.5973 6.7392 5.3947 16.3374 15.9764 17.8148 18.1885 13.2706 12.4778 6.9933 7.6829 9.6658 10.1321 10.5669 11.6998 17.4848 18.1744 8.6361 8.1665 11.2707 8.6572 12.0526 16.0951 4.0382 15.9973 9.4337 11.0961 12.3767 7.6715 14.9791 7.7247 7.6338 5.3057 20.4879 8.4998 9.5737 2.1122 2 13.8993 18.9921 17.9417 20.6848 20.9696 16.1602 15.6201 -1.6311 -1.238 3.0872 -3.8801 -3.0024 0.2106 -1.2318 -2.498 2.682 -0.6516 4.3903 -0.7401 -0.7642 1.2234 -1.8243 -2.7804 3.4923 6.6139 6.8376 -3.0133 -2.1296 -2.048 -1.1326 4.0014 -0.4279 2.1729 -4.747 -3.3816 -4.3786 -4.2603 1.5975 0.433 4.8485 -5.8698 1.7657 2.0073 -4.065 3.3794 0.6187 4.039 6.5131 -5.565 4.3974 2.266 -7.065 3.693 3.5532 6.5071 5.0041 -2.4997 -1.6917 1.6876 -2.0024 1.0172 -3.3098 0.1044 1.1892 -1.0599 -2.0384 -0.5614 -2.1446 -1.416 -0.7625 4.8918 5.8696 5.9724 5.0581 -3.0115 4.4866 -4.565 2.5704 -5.065 1.1012 0.9278 1.0988 -5.565 2.6749 1.9059 5.5131 3.9394 5.0101 -6.065 3.5884 2.575 -4.565 4.2929 5.5071 1.2879 7.0101 -1.9468 -1.2541 2.0262 -2.2848 0.5347 -3.7489 -0.415 0.7998 -0.4407 -1.8769 -0.3402 -2.1133 -0.9026 -0.9846 -0.9735 -1.3733 4.2727 6.448 6.493 5.5393 -3.2226 -3.6223 5.0885 4.4445 -0.2801 1.8128 -5.065 -3.3704 0.4846 0.9699 7.2032 7.375 3.4035 -1.8187 -2.6139 4.5024 -4.255 4.7945 1.0963 -7.375 -7.375 4.2594 3.1914 7.6301 3.968 3.7448 -4.7481 -3.6926 5.3122 4.3841 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 3 3 3 3 3 3 3 3 3 3 3 3 6 5 5 3 8 8 8 8 8 8 8 8 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 48 48 50 51 52 53 54 55 56 57 58 59 60 61 64 65 66 67 70 71 74 76 77 78 79 81 70 72 71 73 74 75 79 80 72 76 73 77 75 78 70 85 71 86 74 88 80 81 79 89 82 85 83 86 84 88 87 89 8 12 9 62 14 30 63 31 10 16 32 68 69 18 19 33 76 77 78 82 83 84 81 87 0 Compound Canonicalized 5 2010.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 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 [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-aminopurin-9-yl)-4-[[5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-adenin-9-yl-4-[[5-adenin-9-yl-4-[[(2R,3S,4R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H50N20O25P4/c41-29-17-33(49-5-45-29)57(9-53-17)37-25(65)21(61)13(79-37)2-76-87(69,70)84-27-23(63)15(81-39(27)59-11-55-19-31(43)47-7-51-35(19)59)4-78-89(73,74)85-28-24(64)16(82-40(28)60-12-56-20-32(44)48-8-52-36(20)60)3-77-88(71,72)83-26-22(62)14(1-75-86(66,67)68)80-38(26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-65H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,66,67,68)/t13-,14?,15?,16?,21-,22?,23?,24?,25-,26?,27?,28?,37?,38?,39?,40?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COOGAGWMNGSZRA-PYZHEQRBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1334.22064515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H50N20O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1334.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(C(OC1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O)O)O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)OC1C(C(OC1N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O)O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1334.22064515 89 16 3 13 0 0 0 0 1 -1