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1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 50 8 56 52 92 2 1 51 9 57 53 93 2 1 52 14 50 55 95 1 1 53 13 51 54 94 1 1 54 5 53 62 96 1 1 55 6 52 63 97 1 1 56 6 30 50 98 1 1 57 5 31 51 99 1 1 58 10 60 59 100 2 1 59 16 58 61 101 1 1 60 7 32 58 102 1 1 61 7 59 68 103 1 1 64 11 65 69 108 1 1 65 18 66 64 109 2 1 66 20 67 65 110 2 1 67 11 33 66 111 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 14.6459 20.5663 9.0748 23.802 12.1112 17.9776 23.2654 15.4559 9.5733 21.5663 6.0834 13.8358 10.8551 15.9045 19.0678 20.678 8.5763 8.4646 23.1002 6.8503 15.2323 20.5646 14.0595 8.2079 20.568 9.9416 24.61 23.2128 24.3912 17.3419 10.849 23.7296 4.9644 17.0073 10.849 24.3842 19.1551 9.0367 25.3057 3.3637 5.348 19.6904 8.1707 26.707 18.5314 9.0367 26.5259 3.9467 2.3644 16.3687 10.5733 16.575 11.1624 12.113 17.5693 17.2356 11.1596 22.0648 21.6565 23.0591 22.3985 12.923 18.0678 7.0778 7.4861 6.7441 5.8772 22.2922 7.5763 19.5663 18.2041 9.9028 16.6037 11.4326 24.7179 23.5237 17.9962 9.9028 25.1247 4.7602 4.103 22.994 3.7657 18.7393 9.0367 26.1192 19.8983 8.1707 3.359 26.3002 4.9413 15.8862 10.2908 11.6016 15.9764 12.6649 18.1885 17.8148 11.5973 22.4034 21.495 22.838 22.9179 13.2706 12.4778 17.4848 18.1744 6.7392 7.8754 7.3233 5.8458 21.6965 22.0195 6.9933 7.6829 11.2707 16.0951 18.9833 19.6729 20.4854 15.9973 12.0526 22.9573 8.6572 7.4172 4.0382 14.9791 20.0271 22.3983 22.7212 7.6715 20.4879 7.6338 26.6646 18.9921 17.9417 8.4998 9.5737 5.3057 27.1425 26.1615 2.1122 2 24.5441 22.5963 1.9166 -0.7274 1.5234 -6.3463 0.1521 1.9227 -2.6807 2.5029 0.6565 -0.7291 3.3652 1.3302 2.4144 0.3741 0.1413 -2.715 2.3903 4.378 -4.7628 5.8365 1.1065 -1.7274 2.7266 1.0249 0.2726 2.0219 -6.9355 -7.1543 -5.5383 3.5875 -1.1058 -0.9602 4.752 5.1618 -2.7152 0.5101 3.7733 -0.9105 -1.8757 4.9202 6.5339 5.4205 -2.4105 -0.8577 6.7077 -3.9105 0.8649 7.552 6.8475 2.0946 0.6548 1.1161 1.4628 1.1521 1.0099 2.5931 -0.1553 -1.596 -2.5088 -1.7022 -3.1792 1.7385 0.143 3.2589 4.1718 4.8422 4.3437 -4.1736 2.392 -0.7256 4.0823 -1.4105 4.2533 -1.9105 -1.0667 0.0123 5.0604 -2.4105 -0.1532 5.7249 4.2557 -5.7571 5.8294 5.7296 -2.9105 -0.0486 4.4424 -1.4105 6.7429 -1.7712 7.4474 1.7053 0.1028 1.9004 1.2776 0.8697 1.0413 2.8143 -0.5944 -1.0766 -3.1074 -1.123 -3.5178 2.2519 2.17 -0.0681 -0.4678 2.7395 3.6892 5.0634 4.9629 -4.0016 -4.7304 2.181 1.7812 2.8744 -0.2158 -0.9367 -1.3364 -3.3044 4.1244 -1.9105 0.2645 4.9673 6.0877 3.6391 0.5406 -2.0364 -5.5852 -6.3139 1.3358 4.2508 -1.1005 -2.2728 7.1226 6.8993 -4.2205 -4.2205 7.949 0.9297 1.3665 7.4139 6.3459 -7.552 -7.0884 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 6 5 6 5 6 6 5 5 5 6 6 5 6 6 5 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 71 72 75 77 78 79 80 83 71 73 72 74 75 76 80 81 73 77 74 78 76 79 71 87 72 88 75 90 81 83 80 91 84 87 85 88 86 90 89 91 8 9 14 13 62 63 30 31 10 16 32 68 69 18 20 33 77 78 79 84 85 86 83 89 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2700 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 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000162C58B122C58B160000000005801FE00001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000000000000000000000 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosphonic acid 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethylphosphonic acid 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>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-[[(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<I>R</I>,5<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]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-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]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethylphosphonic acid 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,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3R,4R,5R)-5-adenin-9-yl-4-[[(2R,3S,4R,5R)-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]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethylphosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H54N20O25P4/c43-31-19-35(51-5-47-31)59(9-55-19)39-27(67)23(63)17(81-39)3-79-90(73,74)87-30-26(66)18(84-42(30)62-12-58-22-34(46)50-8-54-38(22)62)4-80-91(75,76)86-29-25(65)16(83-41(29)61-11-57-21-33(45)49-7-53-37(21)61)2-78-14-89(71,72)85-28-24(64)15(1-77-13-88(68,69)70)82-40(28)60-10-56-20-32(44)48-6-52-36(20)60/h5-12,15-18,23-30,39-42,63-67H,1-4,13-14H2,(H,71,72)(H,73,74)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,68,69,70)/t15-,16-,17-,18-,23-,24-,25-,26-,27-,28-,29-,30-,39-,40-,41-,42-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUDLPLSYDFTPNA-FOLMKQQLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1362.25194528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H54N20O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1362.9 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)COCP(=O)(O)OC1C(C(OC1N1C=NC2=C(N=CN=C21)N)COCP(=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)[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=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COCP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)COCP(=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 1362.25194528 91 16 16 0 0 0 0 0 1 -1