42609684 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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 8 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 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 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 14 14 15 15 16 16 17 18 19 20 21 21 23 24 27 27 28 29 30 32 33 34 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 45 45 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 52 52 53 53 53 54 54 55 55 56 57 58 58 58 59 59 60 60 60 61 61 62 62 63 64 64 64 65 65 66 66 67 67 67 68 68 68 69 70 70 71 71 71 72 73 73 75 75 77 77 78 78 79 79 81 81 82 82 85 85 87 87 88 88 91 91 92 92 7 11 20 22 10 13 23 25 9 19 24 26 17 18 28 31 51 56 54 57 50 59 63 53 58 62 52 121 61 55 124 66 69 68 72 64 65 73 133 70 138 139 140 78 144 145 74 76 80 83 84 86 89 56 74 75 57 76 77 63 79 80 69 85 86 72 88 89 74 83 134 76 84 136 80 90 86 93 89 94 90 148 149 93 150 151 94 152 153 51 52 95 61 96 56 97 54 55 98 62 99 57 100 101 102 59 60 103 65 104 63 105 106 107 108 109 110 111 66 67 112 113 114 78 115 69 116 117 70 73 118 119 71 120 72 122 123 125 126 127 81 128 82 129 130 131 87 132 83 135 84 137 91 141 90 142 92 143 93 146 94 147 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 2 2 2 2 2 2 2 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 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 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 50 7 52 51 95 2 1 51 5 50 61 96 1 1 52 12 56 50 97 2 1 53 9 55 54 98 2 1 54 6 53 62 99 1 1 55 14 57 53 100 2 1 56 5 37 52 101 1 1 57 6 38 55 102 1 1 58 10 60 59 103 2 1 59 8 58 65 104 1 1 63 8 39 60 111 1 1 64 17 67 66 112 2 1 66 15 64 78 115 1 1 68 16 70 73 118 1 1 69 15 40 67 119 1 1 70 21 71 68 120 2 1 72 16 41 71 125 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 3.5617 6.9129 6.4598 8.7695 5.0518 3.2874 3.155 9.9733 5.5087 7.5006 3.9684 2.4827 6.3251 5.7361 10.4457 8.8788 9.683 9.1762 7.4108 2.6482 9.3788 4.4753 7.7219 6.7688 6.1038 6.1507 12.3761 8.3627 5.9748 2.0544 7.8559 10.0778 4.2428 3.1249 10.4511 9.0653 4.2428 3.7486 10.9439 8.9511 10.4666 5.1088 2.5896 11.8099 8.9511 10.6476 13.5419 7.4511 12.2299 3.7428 4.7428 3.4338 4.7656 3.7874 4.8701 4.2428 3.9565 8.4952 8.9952 9.1643 5.3306 3.3807 10.0778 9.7876 8.5884 10.6536 9.0444 8.5698 9.4511 9.3788 10.1878 9.8788 7.6187 5.1088 3.3767 2.7976 4.4918 11.5671 11.8099 10.9439 3.3767 4.2839 4.2428 3.3328 7.9511 9.4511 12.6759 11.4611 10.0598 12.6759 7.4511 12.0489 7.9511 11.6422 3.1304 5.3551 3.3368 5.3444 3.1682 5.3901 3.6903 4.4384 8.1575 9.3853 8.6627 9.4743 4.7733 5.5014 2.95 2.8667 10.5978 9.2087 8.1577 8.0744 11.1354 8.5075 8.68 8.1314 8.832 8.8264 2.0219 10.7542 10.4978 5.7361 9.5973 6.9991 7.5324 2.8398 5.0814 11.2204 12.0131 11.8099 2.1466 5.6457 2.8398 2 4.7446 8.8419 7.6571 7.3752 7.6411 13.2129 11.7133 12.9425 7.7461 6.8311 12.6655 14.0789 13.5419 7.7611 6.8311 11.9778 12.8465 -0.579 -0.37 -3.0629 2.4277 2.0946 -4.0812 0.3345 -0.4164 -2.7539 -1.179 -1.4926 2.4036 0.439 -4.9176 5.3071 -5.6102 2.8344 1.5141 -3.372 -0.9858 -3.0713 -0.1723 0.2178 -2.1119 -0.9578 -4.014 4.51 3.3412 3.6824 -5.4423 2.0209 -3.4109 6.6824 -8.7369 7.1437 -7.4373 3.6824 -5.8025 -1.9109 6.2776 -6.4192 5.1824 -7.0896 -3.4109 8.0097 -8.1418 -3.4109 8.8757 -8.8462 1.1435 1.1435 2.0946 -3.423 -3.2151 -4.4176 2.6824 -4.8243 -1.0745 -0.2084 -1.8176 0.3345 -2.3016 -1.4109 3.8289 0.7051 4.3289 4.4981 -4.6591 5.4116 -4.0713 -4.6591 -5.6102 -4.3501 4.1824 4.1824 -6.1115 -6.4716 3.9222 -1.4109 -2.9109 5.1824 -7.4497 5.6824 -7.7588 6.2776 7.1437 -1.9109 -6.3147 -7.3327 -2.9109 7.1437 -7.1237 8.0097 -8.0372 1.2405 1.2405 2.707 -3.6452 -3.1827 -4.0799 2.9638 -5.2145 -0.5545 0.2734 -2.182 -2.3545 0.0627 -0.2615 -1.8556 -2.6483 -1.0732 3.6067 1.1511 0.3584 4.7191 4.8081 3.9965 -5.0975 5.3792 -3.7899 1.9887 -4.9113 -4.1222 -5.5376 -6.1626 -4.3717 -4.9641 3.8724 -6.28 3.4082 3.4915 -0.7909 -0.6213 5.4924 5.4924 -7.2812 -7.8646 -2.7613 0.8344 -1.983 5.7407 -1.6009 -5.7483 4.2578 3.406 7.1437 -7.0589 -3.1009 -4.0309 9.4126 8.8757 -9.4126 -8.7814 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 5 5 6 5 6 6 6 5 5 5 6 6 6 5 6 8 8 8 8 8 8 8 8 8 8 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 50 51 52 53 54 55 56 57 58 59 63 64 66 68 69 70 72 75 77 79 81 82 85 87 88 91 92 74 75 76 77 79 80 85 86 88 89 74 83 76 84 80 90 86 93 89 94 7 61 12 9 62 14 37 38 10 65 39 17 78 73 40 21 41 81 82 87 83 84 91 90 92 93 94 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H59N13O32P4/c46-27-1-6-54(41(65)49-27)32-11-19(60)23(83-32)15-78-93(74,75)89-38-26(86-40(36(38)64)58-10-5-31(62)53-45(58)69)18-81-94(76,77)90-37-25(85-39(35(37)63)57-9-4-30(61)52-44(57)68)17-80-92(72,73)88-21-13-34(56-8-3-29(48)51-43(56)67)84-24(21)16-79-91(70,71)87-20-12-33(82-22(20)14-59)55-7-2-28(47)50-42(55)66/h1-10,19-26,32-40,59-60,63-64H,11-18H2,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H2,46,49,65)(H2,47,50,66)(H2,48,51,67)(H,52,61,68)(H,53,62,69)/t19-,20-,21-,22+,23+,24+,25+,26+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OWQQWONGOINSIC-HYEAVEQHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1417.2339547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H59N13O32P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1417.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8CO)N9C=CC(=NC9=O)N)N1C=CC(=NC1=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1417.2339547 94 17 17 0 0 0 0 0 1 -1