70696830 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 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 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 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 13 14 14 15 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 50 50 51 51 52 52 52 53 53 54 55 55 56 56 57 58 58 58 59 59 60 61 61 62 62 63 63 64 64 64 65 65 66 66 67 68 68 69 69 70 70 71 71 72 73 74 75 76 77 78 79 80 81 82 83 87 88 90 91 8 21 23 70 10 22 25 71 9 17 24 26 20 27 28 29 53 54 56 57 60 61 50 52 58 64 67 51 118 55 119 63 70 62 71 59 123 69 65 126 66 127 68 129 130 131 142 143 54 72 74 57 73 75 60 76 77 67 81 82 74 78 75 79 77 80 72 87 73 88 76 90 82 83 81 91 84 87 85 88 86 90 84 135 136 85 137 138 86 140 141 89 91 89 144 145 51 54 92 53 93 55 57 94 62 95 96 56 97 63 98 99 59 60 100 61 101 102 68 103 104 105 106 107 65 69 108 66 109 67 110 111 112 113 114 115 116 117 120 121 78 79 122 124 80 125 84 85 86 83 128 89 132 133 134 139 1 1 2 1 1 1 2 1 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 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 50 8 54 51 92 2 1 51 12 50 53 93 1 1 52 9 57 55 94 2 1 53 5 51 62 95 1 1 54 5 30 50 96 1 1 55 13 52 56 97 1 1 56 6 55 63 98 1 1 57 6 31 52 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 19 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 14.4511 19.6878 10.0082 25.259 16.1017 13.0494 22.7243 14.3449 10.5097 20.1863 7.0105 16.4151 11.7854 13.7494 18.1893 21.4682 9.5067 9.3881 7.7688 24.4489 13.4568 18.821 15.4455 9.143 20.5547 10.8733 26.069 25.8453 24.6726 14.3411 11.7915 21.4621 5.8866 13.3951 11.797 21.4621 12.9897 9.9786 19.6498 4.6905 4.8191 11.4074 9.1177 18.7838 11.2264 9.9889 19.6498 3.1249 2.5896 15.1529 16.1045 11.5097 16.6908 15.1511 12.096 13.0476 12.0988 21.1863 21.7755 21.7727 22.726 17.6908 13.8556 8.0052 8.4103 7.666 6.8008 23.5361 8.5067 14.5574 19.1893 13.3965 10.8463 14.3402 12.3779 20.5158 22.0457 12.8087 10.8498 20.5158 5.027 5.6791 4.2839 11.8142 9.9855 19.6498 11.9952 9.1143 3.3328 18.7838 3.868 14.6 15.6668 11.2291 16.9714 14.5992 11.4835 13.6005 11.4866 20.9058 22.2147 21.1602 23.278 18.2738 17.5842 14.4513 14.1284 7.6684 8.5698 7.1454 6.7673 23.8837 23.0908 8.6154 7.9244 15.1531 14.8301 17.0218 11.1787 19.7723 19.0827 14.8418 21.8838 12.9979 22.6657 9.5787 7.2666 6.094 13.2056 18.2846 8.6055 11.743 8.5763 18.2469 10.6098 11.4786 9.4531 10.5269 3.7391 19.1129 20.1868 26.6349 25.5922 2 2.7186 0.5076 -3.3158 3.3139 -2.9227 -2.3866 4.6746 -4.6871 -0.4867 4.179 -4.1827 1.4825 0.182 2.4168 2.0911 -2.4472 -2.4249 2.4487 0.4614 -0.9915 -3.509 0.6138 -3.8143 0.4013 3.8154 -2.8173 2.8124 -2.3363 -3.7327 -2.1126 -2.6623 5.9369 -5.945 0.0995 -3.9644 7.5464 -7.5545 -1.4391 5.7479 -5.7497 -0.9774 1.577 -2.1436 7.2509 -7.2497 -3.8662 8.7479 -8.7497 1.2168 -0.4304 -1.0759 -0.7686 4.1773 -1.5786 -2.0759 3.3673 3.6746 4.9853 -4.1844 -3.3764 -4.9945 -3.6871 -1.5803 3.0855 1.5853 0.671 0.0032 0.5047 -3.1007 2.4504 1.5019 -2.4489 -2.3527 6.2449 -3.6564 6.7396 -6.2497 -6.7497 -3.1617 7.2449 -7.2497 0.5988 -0.8726 -0.0703 -3.0572 7.7479 -7.7497 -1.3346 6.2509 0.2387 -6.2497 1.886 -1.3564 -0.3294 4.7302 -2.1315 -1.7935 3.2713 3.9552 5.0834 -3.6315 -2.9388 -5.0904 -3.9695 -1.3693 -0.9696 2.9135 3.6422 2.1059 0.0719 -0.3336 -0.1144 -2.5873 -2.6693 3.0608 2.6635 1.33 2.0587 0.3098 2.2889 -2.2379 -1.8382 -4.0208 -1.9648 6.7374 -6.7497 -0.1285 -1.3551 -1.3334 1.1807 -3.5034 3.5063 -0.7682 5.9428 -5.9397 -3.8014 -4.4326 9.0597 9.056 2.4924 -9.0597 -9.0597 -2.5894 -4.2987 -0.2388 -1.0369 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 5 5 6 6 6 6 5 5 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 72 73 76 78 79 80 81 83 72 74 73 75 76 77 81 82 74 78 75 79 77 80 72 87 73 88 76 90 82 83 81 91 84 87 85 88 86 90 89 91 8 12 9 62 30 13 63 31 10 16 32 68 69 18 19 33 78 79 80 84 85 86 83 89 0 Compound Canonicalized 5 2021.05.07 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]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-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]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxymethyl-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]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-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]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxymethyl-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]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxymethyl-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]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxymethyl-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)17(81-39)4-80-91(75,76)87-30-25(65)16(83-42(30)62-12-58-22-34(46)50-8-54-38(22)62)2-78-14-88(68,69)85-28-24(64)15(82-40(28)60-10-56-20-32(44)48-6-52-36(20)60)1-77-13-89(70,71)86-29-26(66)18(3-79-90(72,73)74)84-41(29)61-11-57-21-33(45)49-7-53-37(21)61/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 BUKAWYQZESBMTM-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)COCP(=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)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COCP(=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