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1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 50 9 55 52 92 2 1 51 8 57 54 93 2 1 52 11 50 53 94 1 1 53 5 52 62 95 1 1 54 13 51 56 96 1 1 55 5 30 50 97 1 1 56 6 54 63 98 1 1 57 6 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 14 65 69 108 1 1 65 18 66 64 109 2 1 66 20 67 65 110 2 1 67 14 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 16.6414 11.0703 22.5619 24.9895 14.1068 19.9732 25.2609 17.4515 11.5688 23.5619 12.8506 15.8314 17.9001 7.487 21.0634 22.6735 9.5718 7.7915 25.0958 5.7236 17.2278 10.2034 22.5601 16.0551 11.9372 22.5636 24.8833 25.9839 23.9952 12.8445 19.3375 25.7251 5.7274 12.8445 19.0028 26.3797 11.0323 21.1507 27.3013 4.7858 4.3718 10.1663 21.6859 28.7025 11.0323 20.527 28.5215 2.7919 2.6168 12.5688 18.3643 13.158 14.1085 18.5705 13.1552 19.5649 19.2312 24.0604 23.6521 25.0547 24.394 14.9186 20.0634 8.0733 7.4842 6.5336 6.5354 24.2878 9.0733 21.5619 11.8983 20.1996 13.4282 10.5718 18.5993 26.7135 25.5193 11.8983 19.9917 27.1202 4.7817 5.7299 11.0323 20.7349 4.1967 28.1147 10.1663 21.8938 28.2958 3.2018 3.3769 12.2864 17.8818 13.5972 14.6605 18.7917 13.5929 20.1841 18.7118 23.4412 23.4905 25.6533 24.9134 15.2662 14.4733 19.4804 20.17 8.3558 8.0963 6.6296 6.6334 23.6921 24.015 13.2663 18.0907 9.6563 8.9667 20.9789 21.6685 14.0482 11.1548 10.4652 17.9928 22.4809 24.9529 7.3759 5.7873 16.9747 6.2328 9.667 22.0227 9.6293 22.4835 28.6602 10.4954 11.5692 20.9877 19.9373 29.1381 28.1571 3.1228 25.3842 26.2351 2 2.871 1.9136 1.5205 -0.7303 -5.76 0.1492 1.9198 -2.6836 2.5 0.6536 -0.732 2.4114 1.3273 0.3712 4.0678 0.1383 -2.718 2.3891 1.4981 -4.7657 2.174 1.1036 1.022 -1.7303 2.7237 2.019 0.2697 -6.7544 -5.8663 -5.6538 -1.1087 3.5846 -0.9632 4.3496 -2.7182 5.1588 0.5072 -0.9134 3.7704 -1.8786 5.6549 3.1311 -2.4134 5.4176 -0.8606 -3.9134 6.7048 0.862 3.841 5.5642 0.6519 2.0917 1.4599 1.1492 1.1132 -0.1582 1.007 2.5902 -1.5989 -2.5117 -1.7052 -3.1822 1.7356 0.1401 3.2577 2.4497 2.7604 3.7604 -4.1765 3.256 -0.7285 -1.4134 4.0794 -1.9134 2.3874 4.2504 -1.0696 0.0094 -2.4134 5.0575 -0.1561 4.0432 5.3436 -2.9134 5.7266 4.8543 -0.0516 -1.4134 4.4395 -1.7741 4.7532 3.03 0.0999 1.7024 1.8975 0.8668 0.534 -0.5973 1.0383 2.9288 -1.6303 -3.1103 -1.8666 -3.5207 2.249 2.167 -0.071 -0.4707 3.8097 2.3517 2.1478 4.3726 -4.0046 -4.7333 2.8715 -0.2188 3.467 3.8668 -0.9396 -1.3393 -1.9134 2.5984 2.9981 4.1215 -3.3073 0.2616 1.0381 1.5573 0.5377 5.7063 1.3329 -2.0394 -1.1034 4.2479 -2.2757 -4.2234 -4.2234 7.1196 6.8964 0.9268 1.3636 2.4645 -7.1196 -6.4331 5.5015 6.1297 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 5 6 5 5 5 6 6 5 5 6 6 6 5 5 6 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 76 78 79 80 81 85 71 73 72 75 76 77 81 82 73 78 75 79 77 80 71 87 72 88 76 89 82 85 81 91 83 87 84 88 86 89 90 91 9 8 11 62 13 30 63 31 10 16 32 68 69 18 20 33 78 79 80 83 84 86 85 90 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphinic 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>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(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]oxyphosphinic 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinic 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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl]oxy-phosphinic 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,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-[(2R,3R,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphinic 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)15(81-39)1-77-13-88(68,69)86-29-26(66)18(84-41(29)61-11-57-21-33(45)49-7-53-37(21)61)4-80-91(75,76)87-30-24(64)16(82-42(30)62-12-58-22-34(46)50-8-54-38(22)62)2-78-14-89(70,71)85-28-25(65)17(3-79-90(72,73)74)83-40(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,68,69)(H,70,71)(H,75,76)(H2,43,47,51)(H2,44,48,52)(H2,45,49,53)(H2,46,50,54)(H2,72,73,74)/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 KKXICHHBMPCNJN-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)COCP(=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)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)[C@H]3[C@@H]([C@@H]([C@H](O3)COCP(=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)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 1362.25194528 91 16 16 0 0 0 0 0 1 -1