11979661 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 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 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 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 8 8 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 22 24 27 28 29 30 31 32 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 50 50 51 51 52 53 54 54 54 55 55 56 56 57 58 58 59 59 60 60 60 61 61 62 62 63 64 64 65 65 66 66 67 67 70 70 72 72 73 73 74 74 76 76 80 80 7 11 21 23 10 14 22 25 9 17 24 26 20 31 32 33 48 52 50 53 46 56 57 47 54 59 60 63 49 106 58 51 107 55 108 65 61 112 62 113 64 114 118 119 68 69 71 75 128 129 52 66 68 53 67 69 57 70 71 63 73 75 68 77 69 78 71 79 75 81 77 122 123 78 124 125 79 126 127 81 130 131 48 49 82 50 51 83 58 84 52 85 59 86 53 87 88 89 55 56 90 57 91 64 92 93 94 95 96 97 61 65 98 62 99 63 100 101 102 103 104 105 72 109 74 110 76 111 77 115 80 116 78 117 79 120 81 121 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 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 46 7 48 49 82 3 1 47 9 50 51 83 3 1 48 5 46 58 84 3 1 49 13 46 52 85 3 1 50 6 47 59 86 3 1 51 15 47 53 87 3 1 52 5 34 49 88 3 1 53 6 35 51 89 3 1 54 10 55 56 90 3 1 55 16 54 57 91 3 1 56 8 54 64 92 3 1 57 8 36 55 93 3 1 60 12 61 65 98 3 1 61 18 60 62 99 3 1 62 19 61 63 100 3 1 63 12 37 62 101 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 13.3751 8.6227 16.633 6.0439 10.4838 16.621 12.3806 5.4577 16.0452 8.0349 14.3696 19.8031 13.0529 9.2105 18.1732 6.9471 17.2208 17.543 19.3031 5.836 13.4796 7.8137 13.2706 15.8239 9.4317 17.442 13.0248 19.2666 5.9781 21.5984 6.2518 5.0658 7.0221 11.2928 18.4006 4.8191 21.0631 12.1588 20.1327 4.2839 22.7573 11.2928 20.9987 2.5896 23.9163 11.7928 16.4519 10.7928 12.1018 15.9519 17.4301 11.2928 17.5346 7.0404 6.5404 6.3712 5.5622 10.205 14.9574 18.8031 18.494 19.3031 20.1121 6.5792 18.2153 10.4268 18.4006 12.1588 19.2666 3.868 5.027 10.4268 21.271 19.2666 21.8063 3.1249 11.2928 20.1327 3.3328 22.2221 22.9652 12.4051 15.8328 10.1804 12.1988 15.7297 17.2696 11.8452 17.5021 7.2626 6.1502 5.8894 5.7227 10.0341 10.7622 14.4001 15.1283 19.0845 18.0556 19.8555 20.5505 6.9077 7.154 18.0444 18.7725 13.5136 18.0443 6.5827 9.8898 17.8637 3.7391 17.4141 19.84 12.978 9.8898 20.8103 19.2666 7.8785 15.8888 2.5352 22.351 10.7558 11.8297 20.9987 21.5356 2 2.7186 5.7911 4.6509 24.3771 24.0452 -0.1391 -0.9481 1.8495 -5.0212 1.5164 -1.4822 -0.2437 -1.989 1.0405 -1.7572 -0.0346 3.363 1.8254 -0.1391 0.5882 0.1269 2.6585 4.6231 5.9018 -4.043 -1.1336 -0.3604 0.8554 2.4373 -1.5359 1.2617 3.1042 -0.0755 0.9618 2.9758 -5.9994 -5.2291 -4.8133 3.1042 -1.5755 -0.3254 4.6231 4.6042 -1.5755 1.3219 4.263 6.1042 -3.0755 1.682 5.5501 0.5654 0.1269 0.5654 1.5164 -0.7391 -0.081 2.1042 -1.0755 -1.6526 -0.7866 -2.3958 -0.9945 -0.2437 -0.8436 3.363 4.3141 4.9018 4.3141 -3.3739 2.554 3.6042 -2.5755 3.6042 -1.0755 -0.6344 0.6528 4.6042 5.6012 -3.0755 3.954 0.0347 5.1042 -2.5755 1.0129 5.9102 5.2411 0.6624 0.1594 0.6624 2.1288 -1.3179 0.5179 2.3857 -1.6946 -2.2314 -0.3048 -2.786 -0.3956 -0.8396 -0.5154 -1.1154 -1.4396 2.8106 3.8757 5.1833 3.8757 -3.8997 -3.1417 1.958 2.2822 1.4106 1.1946 0.6285 3.2942 -2.8855 -1.2408 5.2295 6.2118 -1.4981 4.9142 6.0161 -3.6955 0.2562 3.0539 -0.1569 6.5167 6.4142 6.4142 -3.6955 -2.7655 1.4904 2.2885 -6.4142 -4.7684 5.1353 6.1566 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 3 3 3 3 8 8 8 8 8 8 8 8 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 46 47 48 49 50 51 52 53 54 55 56 57 60 61 62 63 66 67 70 72 73 74 76 80 66 68 67 69 70 71 73 75 68 77 69 78 71 79 75 81 7 9 58 13 59 15 34 35 10 16 64 36 65 18 19 37 72 74 76 77 80 78 79 81 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 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 00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl [5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H50N12O29P4/c37-17-1-5-45(33(54)41-17)29-22(50)21(49)13(71-29)9-68-79(61,62)76-27-15(73-31(24(27)52)47-7-3-19(39)43-35(47)56)11-70-81(65,66)77-28-16(74-32(25(28)53)48-8-4-20(40)44-36(48)57)12-69-80(63,64)75-26-14(10-67-78(58,59)60)72-30(23(26)51)46-6-2-18(38)42-34(46)55/h1-8,13-16,21-32,49-53H,9-12H2,(H,61,62)(H,63,64)(H,65,66)(H2,37,41,54)(H2,38,42,55)(H2,39,43,56)(H2,40,44,57)(H2,58,59,60) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QXBYJCRMAJMWDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -14.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1238.1757116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H50N12O29P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1238.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 607 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1238.1757116 81 16 0 16 0 0 0 0 1 -1