60060452 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 8 8 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 10 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 22 23 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 42 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 67 67 69 69 70 70 72 72 74 74 75 75 76 76 77 80 80 7 12 21 24 9 16 22 25 11 14 23 26 20 31 32 35 48 52 49 53 46 56 57 47 60 63 54 58 50 106 59 51 107 64 55 108 61 111 62 112 65 115 121 122 66 68 71 73 130 131 78 79 52 66 67 53 68 69 57 70 73 63 71 72 66 78 116 68 79 118 71 76 123 73 81 76 126 127 81 128 129 48 50 82 49 51 83 59 84 58 85 52 86 53 87 88 89 55 56 90 57 91 65 92 93 94 95 96 97 61 64 98 62 99 63 100 101 102 103 104 105 74 109 75 110 80 113 77 114 78 117 79 119 77 120 124 81 125 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 46 7 48 50 82 3 1 47 9 49 51 83 3 1 48 5 46 59 84 3 1 49 6 47 58 85 3 1 50 13 46 52 86 3 1 51 15 47 53 87 3 1 52 5 36 50 88 3 1 53 6 37 51 89 3 1 54 11 55 56 90 3 1 55 17 54 57 91 3 1 56 8 54 65 92 3 1 57 8 38 55 93 3 1 60 10 61 64 98 3 1 61 18 60 62 99 3 1 62 19 61 63 100 3 1 63 10 39 62 101 3 1 76 42 44 77 120 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 9.4697 6.8909 9.169 6.2182 10.7568 10.0559 10.4478 7.9666 7.4787 5.0298 9.669 9.6776 12.5169 8.669 8.5665 6.3031 10.5539 3.133 2.4608 6.5273 9.2618 7.6999 8.303 8.4915 6.0819 10.0351 13.535 9.5356 5.9529 10.6597 5.9092 7.1693 14.944 12.924 5.2672 12.5169 10.6945 8.9372 4.2208 14.2395 11.2297 5.0868 9.9552 4.2208 9.2508 10.7568 8.4732 10.1691 9.1424 11.7079 8.9732 11.7079 9.9514 9.169 9.5758 8.1745 8.8326 8.9344 9.169 4.7208 3.7208 3.4118 4.2208 5.3086 7.5054 13.4305 12.4124 10.4866 11.6456 8.1282 5.0868 3.3548 9.8507 13.2214 12.3887 4.2208 3.3548 14.1349 12.1808 8.2327 9.1462 11.1952 8.1356 9.8876 9.6242 11.6109 8.3541 11.6109 9.7909 8.8314 9.7363 7.5757 9.4115 8.3596 8.6059 9.2767 8.5864 5.3332 3.1085 2.9734 3.6684 4.7514 5.4795 8.0312 7.2732 12.4521 8.9309 10.9688 11.846 11.7745 3.3852 2 7.5618 2.8179 8.6721 14.8059 13.1566 11.1008 12.9784 3.6839 7.6351 7.7661 5.6238 2.8179 7.7311 3.6839 4.7578 8.7492 9.8172 5.3028 7.2982 -0.0391 4.034 -3.7391 -5.9915 -2.8161 2.9931 -0.247 -6.5538 3.225 6.4986 -4.6051 0.9391 -0.9193 -2.8731 5.1091 4.843 -6.5926 4.7385 6.8076 -5.0404 -1.0172 4.6218 -4.2391 0.1688 3.4462 -3.2391 -1.6936 5.9439 8.0863 -7.8673 -6.9426 -6.3005 -4.8582 6.6641 -5.6825 -3.0948 4.6568 -8.0483 8.0863 -3.2759 6.304 9.5863 -9.4496 11.0863 -11.0319 -1.198 3.3295 -2.007 2.5864 -1.507 4.1955 -2.507 3.9876 -5.4712 -6.3847 -5.5757 -7.0538 1.6082 -2.007 5.5475 5.5475 6.4986 7.0863 4.7385 -4.8325 -2.6881 -4.0894 5.6349 4.3477 -8.6361 8.5863 8.5863 -8.4551 -4.6771 5.0169 10.0863 9.5863 -4.2704 5.995 -9.6307 -10.0374 -0.7596 3.8495 -2.5595 2.1962 -0.8947 4.228 -3.1194 4.5865 -4.9512 -6.9836 -5.7362 -7.276 1.8405 1.0824 -1.3965 -1.795 5.6445 5.6445 6.0602 7.3678 4.4667 4.1425 -4.504 -4.2577 -0.3027 5.6107 -6.1319 -4.3415 3.7413 4.1721 6.3927 -8.384 8.2763 -1.2088 -3.0237 -5.2938 6.9105 4.8253 10.3963 5.2384 -3.9291 9.8963 9.8963 -9.9951 11.3963 11.3963 -11.3963 -11.2841 -7.0715 -6.907 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 3 8 36 36 37 37 38 38 40 40 41 41 43 43 46 47 48 49 50 51 52 53 54 55 56 57 60 61 62 63 67 69 70 74 75 76 80 66 67 68 69 70 73 66 78 68 79 73 81 7 9 59 58 13 15 36 37 11 17 65 38 64 18 19 39 74 75 80 78 79 44 81 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2840 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 15 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 00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800801800508310020081000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxy-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 [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 [3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxy-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 [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 [3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-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 [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 [3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxyoxolan-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 [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 [3-[[3-[[5-(6-azanyl-2-oxidanylidene-1,6-dihydropyrimidin-3-yl)-3,4-bis(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 [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 [3-[[3-[[5-(6-amino-2-keto-1,6-dihydropyrimidin-3-yl)-3,4-dihydroxy-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]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/C36H50N10O31P4/c37-17-1-5-43(33(54)39-17)29-22(50)21(49)13(71-29)9-68-79(61,62)76-27-15(73-31(24(27)52)45-7-3-19(47)41-35(45)56)11-70-81(65,66)77-28-16(74-32(25(28)53)46-8-4-20(48)42-36(46)57)12-69-80(63,64)75-26-14(10-67-78(58,59)60)72-30(23(26)51)44-6-2-18(38)40-34(44)55/h1-8,13-17,21-32,49-53H,9-12,37H2,(H,39,54)(H,61,62)(H,63,64)(H,65,66)(H2,38,40,55)(H,41,47,56)(H,42,48,57)(H2,58,59,60) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DLXFCCJFLGRCJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -15.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1242.1593928 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H50N10O31P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1242.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1N)C2C(C(C(O2)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)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)NC1N)C2C(C(C(O2)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)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 2021.05.07 588 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1242.1593928 81 17 0 17 0 0 0 0 1 -1