46943407 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 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 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 4 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 11 12 13 13 14 14 15 16 16 17 18 18 19 19 20 21 22 24 27 28 29 30 31 32 33 34 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 49 49 50 50 51 52 53 53 53 54 54 55 55 56 57 57 58 58 59 59 59 60 60 61 61 62 63 63 64 64 66 66 67 67 70 70 72 72 73 73 74 74 76 76 79 79 7 12 21 23 10 15 22 25 9 17 24 26 20 33 35 47 51 48 52 45 55 56 46 53 59 62 57 49 105 50 106 58 54 107 64 60 110 61 112 63 113 118 119 65 68 69 71 75 78 126 80 51 65 66 52 67 68 56 69 70 62 71 72 65 75 115 69 78 120 68 77 71 80 122 77 124 125 48 50 81 47 49 82 57 83 58 84 51 85 52 86 87 88 54 55 89 56 90 63 91 92 93 94 95 96 60 64 97 61 98 62 99 100 101 102 103 104 73 108 74 109 76 111 79 114 75 116 77 117 78 121 80 123 1 1 1 2 1 1 1 2 1 1 1 2 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 2 2 1 2 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 45 7 50 48 81 2 1 46 9 49 47 82 2 1 47 5 46 57 83 1 1 48 6 45 58 84 1 1 49 13 51 46 85 2 1 50 14 52 45 86 2 1 51 5 36 49 87 1 1 52 6 37 50 88 1 1 53 10 54 55 89 1 1 54 16 56 53 90 2 1 55 8 53 63 91 1 1 56 8 38 54 92 1 1 59 11 60 64 97 1 1 60 18 61 59 98 2 1 61 19 62 60 99 2 1 62 11 39 61 100 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 6.8909 8.7475 3.5398 13.2677 5.0298 9.9514 7.4787 10.4237 3.133 9.6611 4.7436 6.3031 2.4608 8.9344 9.1543 8.0443 3.9465 2.2709 3.7267 12.3542 7.6999 8.3408 6.0819 2.6262 7.834 4.4533 5.9529 10.0559 10.4292 4.8481 4.2208 7.4292 14.0768 8.3122 13.3723 4.2208 10.9219 8.9292 5.7142 5.0868 8.9292 11.7879 6.5802 13.52 8.4732 3.7208 4.7208 8.9732 3.4118 9.1424 4.2208 10.0559 9.7656 9.0225 10.6316 9.4292 5.3086 8.5665 3.7655 3.2655 3.9346 4.8481 11.5452 3.3587 5.0868 3.3548 11.7879 10.9219 9.4292 7.9292 5.7142 6.5802 3.3548 12.654 4.2208 7.4292 12.654 7.9292 7.4462 7.4462 8.1356 3.1085 5.3332 9.3634 3.3148 8.5435 3.6684 10.0235 10.2856 8.862 11.1135 8.81 4.7514 5.4795 8.1358 8.0525 4.1556 3.0433 4.4164 4.8157 11.1985 11.9912 2.928 2.8447 2 8.3448 7.6295 2.8179 11.7879 2.0188 7.6192 3.137 7.6351 6.5802 5.6238 2.8179 13.1909 7.7242 2.1246 9.2392 6.8092 6.5802 7.9832 14.0569 13.52 14.6432 -1.289 1.5086 -1.4981 3.1842 1.1755 -1.3354 -2.0981 4.388 -0.5846 1.9153 -4.3421 -0.48 1.4845 -3.7148 0.5951 3.3711 -2.4116 -5.1048 -6.7215 3.5909 -0.7013 2.4221 -1.8768 -1.9048 1.1019 -1.0914 2.7633 -4.3299 6.2246 -7.3366 5.7633 7.9566 3.772 -7.3366 2.1896 2.7633 -2.8299 5.3586 -5.8366 4.2633 7.0906 -4.3299 -7.3366 -4.3299 -1.9935 0.2245 0.2245 -1.1275 1.1755 -2.7367 1.7633 -2.3299 2.9099 3.579 3.4099 4.4925 -0.5846 -0.214 -4.1342 -5.0002 -5.7434 -5.3366 3.0031 -3.2207 3.2633 3.2633 -2.3299 -3.8299 6.2246 5.3586 -6.8366 -5.3366 4.2633 -2.8299 4.7633 6.2246 -3.8299 7.0906 -5.8366 -6.8366 -1.4736 0.3215 0.3215 -0.6457 1.7879 -2.8971 2.0448 -2.9491 2.5722 2.9801 3.8 4.4601 -0.8563 -1.1805 0.232 -0.5607 -3.6524 -5.579 -6.1335 -5.9558 2.4891 2.5724 -2.7747 -3.5674 1.0697 -3.9064 3.8318 2.9533 -1.7099 -5.6712 4.8216 -6.9131 -0.0847 -4.7166 4.5733 4.5733 -2.5199 2.487 -1.5404 7.6276 6.2246 -7.9566 -5.5266 -4.0199 -4.9499 3.5198 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 6 5 5 6 6 5 5 5 6 6 5 6 6 5 8 8 8 8 8 8 8 8 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 45 46 47 48 49 50 51 52 53 54 55 56 59 60 61 62 66 67 70 72 73 74 76 79 65 66 67 68 69 70 71 72 65 75 69 78 68 77 71 80 7 9 57 58 13 14 36 37 10 16 63 38 64 18 19 39 73 74 76 79 75 77 78 80 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-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]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium 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>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2,4-bis(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]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-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]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H45N9O31P4/c37-17-1-5-42(33(54)38-17)30-24(52)27(15(72-30)11-68-79(62,63)74-26-14(9-66-77(58)59)71-31(23(26)51)44-7-3-19(47)40-35(44)56)76-80(64,65)69-12-16-28(25(53)32(73-16)45-8-4-20(48)41-36(45)57)75-78(60,61)67-10-13-21(49)22(50)29(70-13)43-6-2-18(46)39-34(43)55/h1-8,13-16,21-32,49-53H,9-12H2,(H8-,37,38,39,40,41,46,47,48,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADJTWUVQXQXATQ-ROOKQUTLSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.1250187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H46N9O31P4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.7 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(=O)NC4=O)CO[P+](=O)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=O)NC6=O)O)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(=O)NC8=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)CO[P+](=O)O)OP(=O)(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)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.1250187 80 16 16 0 0 0 0 0 1 -1