73350702 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 15 15 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 21 22 23 24 26 30 33 35 36 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 51 52 52 52 53 53 54 54 54 55 55 56 56 57 57 57 58 58 58 59 59 60 60 60 61 61 62 63 63 64 64 65 66 66 66 67 67 68 69 69 70 70 71 71 72 72 72 73 73 74 74 75 76 76 77 77 78 78 79 79 80 81 81 82 83 86 86 90 94 95 96 97 10 15 23 25 12 17 24 27 11 19 26 28 22 29 30 31 29 32 33 34 32 35 36 37 61 62 64 65 68 69 58 60 66 59 122 72 75 71 63 123 70 67 125 77 73 128 74 129 76 131 132 133 146 147 148 149 62 78 80 65 79 82 68 81 83 75 86 90 80 84 82 85 83 87 84 94 90 92 85 95 88 94 89 95 87 96 88 134 135 89 136 137 91 96 91 140 141 92 97 93 97 93 143 144 59 62 98 61 99 63 65 100 70 101 102 64 103 71 104 105 67 68 106 69 107 108 76 109 110 111 112 113 73 77 114 74 115 75 116 117 118 119 120 121 84 88 85 89 124 87 91 126 127 92 93 130 138 139 142 145 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 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 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 58 10 62 59 98 2 1 59 13 58 61 99 1 1 60 11 65 63 100 2 1 61 7 59 70 101 1 1 62 7 38 58 102 1 1 63 16 60 64 103 1 1 64 8 63 71 104 1 1 65 8 39 60 105 1 1 66 12 68 67 106 2 1 67 18 66 69 107 1 1 68 9 40 66 108 1 1 69 9 67 76 109 1 1 72 14 73 77 114 1 1 73 20 74 72 115 2 1 74 21 75 73 116 2 1 75 14 41 74 117 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 12.4411 8.5973 9.7294 5.9819 4.6968 3.4116 12.099 12.3539 5.3371 12.9396 9.8322 7.683 10.7756 9.3552 11.9426 10.2808 9.5116 7.6868 9.6266 6.8315 7.2875 6.2893 13.308 9.0024 11.5742 8.7347 8.1921 10.7241 5.6746 6.9335 5.0304 3.719 4.9064 4.4872 3.1042 2.46 4.3632 13.821 11.7182 5.6128 9.4516 15.4217 11.3835 5.6128 15.8053 9.7862 13.1156 14.4041 14.2746 3.8006 12.8218 13.7393 2.9345 3.8006 11.5994 12.1347 10.9757 12.4381 11.4434 10.745 11.2338 12.8433 10.9513 11.9456 11.6119 6.875 6.8768 5.9235 5.9263 10.3195 12.4441 8.6109 7.7458 7.9554 8.9501 5.6189 8.7137 14.223 12.5804 14.5604 4.6666 10.98 6.1964 15.2175 12.3724 10.4405 4.6666 13.8163 13.5314 9.048 3.8006 10.6484 11.1836 15.3986 14.0666 2.9345 12.3426 12.1013 11.6666 10.7137 11.2003 13.2343 11.1724 12.5648 11.0925 6.777 6.7808 5.3109 5.3141 9.8728 10.6654 12.9183 12.9197 9.1894 7.2646 7.3562 8.6133 5.238 5.071 8.0953 8.5627 10.9682 9.6746 14.4956 7.6231 10.3736 6.8164 6.3306 6.6809 8.4416 13.3091 8.6372 8.4815 12.5696 12.4573 14.329 13.2786 15.763 14.5274 3.2636 4.3375 2.3976 11.4365 10.3861 12.9322 7.0635 5.4964 2.498 2 -2.7968 -5.8306 2.2899 -1.6907 -0.5295 0.6317 -6.111 0.715 -5.1439 -3.6637 1.2952 -6.2357 -3.8874 5.3555 -1.9299 -0.8336 -5.4254 -4.0602 3.2846 4.784 6.9112 -2.6423 -2.2983 -6.7448 -3.2953 2.1871 -4.9163 2.3927 -0.7391 -1.3834 -1.9981 -0.3199 0.4483 -1.5073 1.5833 0.3243 0.939 -5.6527 2.3797 -6.9044 7.1349 -5.4845 3.954 -8.5139 -7.2664 8.7092 4.5218 -8.2844 3.2346 -8.7092 -7.58 1.5874 -7.2092 -5.7092 8.5234 6.8761 5.5889 -4.5288 -4.6317 0.8869 -5.6094 -5.4431 -0.0916 -0.1979 1.3854 -5.6465 -4.6466 -5.9539 -4.3359 -6.0146 -1.0648 4.6876 5.1891 6.1669 6.2697 -3.3843 3.6929 -6.5619 2.8745 -4.9882 -7.2092 3.0455 -7.7092 -6.4574 3.8527 7.2362 -8.2092 -7.4754 2.5655 8.0434 -6.7092 8.2144 6.5671 -8.1799 4.2128 -8.2092 7.8542 -4.0083 -4.0532 1.5061 -6.2285 -4.962 -0.6708 -0.1665 1.724 -6.2587 -4.034 -6.0498 -4.2378 -6.4445 -6.5292 -1.4641 -0.6671 4.4644 5.5801 6.0075 6.7903 -2.8951 -3.6744 3.7372 3.0916 -3.298 -0.7037 -4.3716 -3.4434 2.9166 -7.7092 5.1493 6.7834 8.1723 -1.6783 -7.2458 1.6211 -8.1464 -7.0784 1.3958 1.1725 -8.6815 4.6276 -5.3992 -5.3992 -8.5192 5.1741 5.3974 8.0458 -0.7771 0.6388 1.7132 0.74 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 5 5 5 6 6 5 6 6 5 5 6 6 6 5 5 6 8 8 8 8 8 8 8 8 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 53 53 55 55 56 56 58 59 60 61 62 63 64 65 66 67 68 69 72 73 74 75 78 78 79 79 81 81 86 86 78 80 79 82 81 83 86 90 80 84 82 85 83 87 84 94 90 92 85 95 88 94 89 95 87 96 91 96 92 97 93 97 10 13 11 70 38 16 71 39 12 18 40 76 77 20 21 41 84 88 85 89 87 91 92 93 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 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-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-7-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]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-amino-7-purinyl)-4-[[(2R,3R,4R,5R)-5-(6-amino-7-purinyl)-4-[[(2R,3R,4R,5R)-5-(6-amino-7-purinyl)-4-[[(2R,3S,4R,5R)-5-(6-amino-7-purinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 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-7-yl)-4-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-7-yl)-4-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-7-yl)-4-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-azanylpurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-azanylpurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-azanylpurin-7-yl)-4-[[(2R,3S,4R,5R)-5-(6-azanylpurin-7-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]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-7-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-7-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]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H52N20O31P6/c41-29-17-33(49-5-45-29)53-9-57(17)37-25(65)21(61)13(83-37)1-79-93(69,70)87-26-22(62)14(84-38(26)58-10-54-34-18(58)30(42)46-6-50-34)2-80-94(71,72)88-27-23(63)15(85-39(27)59-11-55-35-19(59)31(43)47-7-51-35)3-81-95(73,74)89-28-24(64)16(4-82-96(75,76)91-97(77,78)90-92(66,67)68)86-40(28)60-12-56-36-20(60)32(44)48-8-52-36/h5-16,21-28,37-40,61-65H,1-4H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(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 JKYYBAUTGPWQDT-HKIDEBSPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -13.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1494.1533069 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H52N20O31P6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1494.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N=CN2C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4N5C=NC6=NC=NC(=C65)N)COP(=O)(O)OC7C(C(OC7N8C=NC9=NC=NC(=C98)N)COP(=O)(O)OC1C(C(OC1N1C=NC2=NC=NC(=C21)N)COP(=O)(O)OP(=O)(O)OP(=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=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=NC=NC(=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=NC=NC(=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=NC=NC(=C21)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 744 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1494.1533069 97 16 16 0 0 0 0 0 1 -1