71296065 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 16 16 15 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 8 8 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 11 11 12 12 13 14 15 16 16 17 17 18 19 20 21 21 22 22 23 24 25 28 29 30 31 32 33 35 36 37 38 40 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 54 54 55 55 56 57 58 58 58 59 59 59 60 60 61 61 62 62 63 63 64 65 66 66 67 67 68 68 69 69 71 71 73 73 75 75 77 77 78 78 79 79 82 82 83 83 5 124 3 10 15 24 13 20 25 26 14 18 27 19 30 31 34 23 35 36 39 52 57 53 56 50 62 64 61 65 51 58 66 54 110 55 111 67 59 68 60 112 63 113 69 118 123 70 72 129 130 74 76 131 132 80 81 84 85 56 70 71 57 72 73 64 74 75 65 76 77 70 80 119 72 81 121 74 84 125 76 85 127 53 54 86 52 55 87 66 88 67 89 56 90 57 91 92 93 60 62 94 61 63 95 64 96 68 97 69 98 65 99 100 101 102 103 104 105 106 107 108 109 78 114 79 115 82 116 83 117 80 120 81 122 84 126 85 128 1 1 2 1 1 1 1 1 1 2 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 2 2 1 1 2 2 1 1 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 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 1 1 1 1 1 1 1 1 50 10 54 53 86 2 1 51 13 55 52 87 2 1 52 8 51 66 88 1 1 53 9 50 67 89 1 1 54 16 56 50 90 2 1 55 17 57 51 91 2 1 56 9 42 54 92 1 1 57 8 43 55 93 1 1 58 14 60 62 94 1 1 59 19 63 61 95 2 1 60 21 64 58 96 2 1 61 12 59 68 97 1 1 62 11 58 69 98 1 1 63 22 65 59 99 2 1 64 11 44 60 100 1 1 65 12 45 63 101 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 18.1026 12.6457 12.5412 9.2833 17.2936 8.5812 19.1502 9.2952 15.4325 13.5357 20.3541 6.1132 9.8711 17.8814 11.5467 12.8634 7.7431 16.7058 8.3733 8.6956 19.3371 6.6132 19.557 12.4367 8.4743 10.0924 16.4846 16.3556 8.3817 7.6031 9.5594 20.4586 4.3179 8.7891 20.0638 18.7435 14.6235 4.9176 18.2367 23.9227 2 14.6235 7.5157 21.3246 4.8532 15.4895 6.6497 22.1906 3.159 14.1235 9.4644 9.9644 15.1235 13.8145 8.4862 14.6235 8.3817 18.8759 7.4223 19.545 7.1132 19.3759 6.6132 20.4586 5.8042 10.9589 15.7113 7.701 18.9692 15.4895 13.7575 7.5157 6.6497 21.3246 22.1906 4.11 4.6453 13.7575 5.7836 14.6235 5.7836 23.0567 3.6942 23.0567 2.9511 13.5112 10.0835 10.1866 15.7359 13.7175 8.6467 14.0711 8.4142 18.5382 7.8607 18.9462 6.8318 19.7661 7.1657 20.4261 5.3658 10.788 11.5162 15.1541 15.8822 7.1438 7.8719 18.5385 18.4552 12.4027 7.1534 18.7475 6.0763 13.2206 6.6497 22.1906 5.106 12.9383 16.0265 13.2206 6.6497 5.2467 7.9079 18.0378 22.1906 23.5936 2.6982 3.5653 7.1882 9.9742 20.1286 19.1079 -1.3455 -0.1298 -1.1243 0.8643 -1.9333 4.6161 0.8643 -2.4674 0.5313 -1.2288 -1.9797 2.3778 0.0553 -2.7423 -1.0198 0.8403 -0.397 -1.1243 3.6379 1.6734 -4.3591 4.9167 -0.0492 -2.1188 0.2765 1.4521 -2.5211 2.119 -4.0607 4.824 4.4082 -4.9742 1.9906 5.5942 1.2711 1.7779 5.119 -4.0607 0.4576 -4.9742 4.565 2.119 -2.5607 -3.4742 3.6379 3.619 -4.0607 -4.9742 3.2778 -0.4198 -0.8582 -1.7242 -0.4198 0.5313 -1.0661 1.119 -2.0607 -2.6378 3.3289 -3.3809 2.3778 -1.7718 3.9167 -2.9742 3.3289 -1.8288 -1.2288 1.5688 -0.8582 2.619 2.619 -3.5607 -2.0607 -4.4742 -2.9742 2.9688 4.6161 3.619 -2.5607 4.119 -3.5607 -3.4742 4.9251 -4.4742 4.256 -0.3228 -0.8258 -2.3031 -0.3228 1.1436 -0.4673 1.4005 -2.6798 -2.1178 2.8905 -3.5414 1.8254 -1.2899 4.1982 -3.5934 2.8905 -2.4248 -2.1006 -1.5006 -1.8248 1.297 0.9728 -0.4122 -1.2049 0.4254 -0.5886 -4.5507 5.2267 2.309 -1.4407 -2.3542 5.0309 -2.4832 3.929 3.929 -4.6807 -2.2507 0.5287 -0.7289 -5.5942 -3.1642 2.8629 5.5315 4.3632 4.8689 1.8877 2.2795 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 5 6 5 6 6 5 6 6 6 5 5 6 5 5 8 8 8 8 8 8 8 8 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 71 73 75 77 78 79 82 83 70 71 72 73 74 75 76 77 70 80 72 81 74 84 76 85 10 13 66 67 16 17 42 43 14 19 21 68 69 22 44 45 78 79 82 83 80 81 84 85 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 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 00000371F07FFE03E00000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-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,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl]oxy-mercaptophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl] [(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-3-phosphonooxy-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>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-mercapto-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H47N8O34P5S2/c45-17-1-5-41(33(53)37-17)29-21(49)25(75-80(60,61)62)14(72-29)10-68-81(63,64)76-26-15(73-30(22(26)50)42-6-2-18(46)38-34(42)54)11-69-82(65,84)78-28-16(74-32(24(28)52)44-8-4-20(48)40-36(44)56)12-70-83(66,85)77-27-13(9-67-79(57,58)59)71-31(23(27)51)43-7-3-19(47)39-35(43)55/h1-8,13-16,21-32,49-52H,9-12H2,(H,63,64)(H,65,84)(H,66,85)(H,37,45,53)(H,38,46,54)(H,39,47,55)(H,40,48,56)(H2,57,58,59)(H2,60,61,62)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,82?,83?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BMHJTKWDMINOMK-PKAPZUSDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1354.0324179 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H47N8O34P5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1354.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)OP(=S)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(=O)NC8=O)O)OP(=O)(O)O)S)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OP(=S)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=CC(=O)NC8=O)O)OP(=O)(O)O)S)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 612 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1354.0324179 85 16 16 0 0 0 0 0 1 -1