60060502 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 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 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 14 15 15 16 17 19 20 23 24 25 26 27 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 46 46 46 47 47 48 48 48 49 50 50 50 51 51 52 52 52 53 53 54 55 55 56 56 56 57 57 58 58 58 59 60 60 61 61 63 63 64 64 65 65 67 68 68 70 70 72 72 73 73 74 75 75 7 12 17 18 11 13 19 21 9 14 20 22 16 27 28 29 43 45 47 49 42 51 54 46 56 59 50 55 53 61 57 111 60 114 116 120 62 66 69 71 128 129 45 62 63 49 64 66 54 68 71 59 69 70 62 65 109 69 72 118 66 76 65 122 123 71 77 72 124 125 76 126 127 77 130 131 43 44 78 53 79 45 80 81 82 47 48 83 55 84 49 85 86 87 51 52 88 60 89 54 90 91 92 93 94 95 96 57 61 97 58 98 59 99 100 101 102 103 104 105 67 106 73 107 67 108 110 75 112 74 113 74 115 76 117 119 77 121 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 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 2 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 42 7 43 44 78 3 1 43 5 42 53 79 3 1 45 5 30 44 82 3 1 46 9 47 48 83 3 1 47 6 46 55 84 3 1 49 6 31 48 87 3 1 50 11 51 52 88 3 1 51 8 50 60 89 3 1 54 8 32 52 94 3 1 56 10 57 61 97 3 1 57 15 56 58 98 3 1 59 10 33 58 101 3 1 65 34 37 67 108 3 1 72 35 39 74 115 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 12.8802 17.6326 9.099 20.2114 15.7716 9.8034 13.8748 20.7976 9.8422 6.8425 18.2204 11.8857 17.0448 8.3559 8.7912 20.4193 12.7757 12.9848 18.4416 9.7682 16.8236 8.4299 16.6946 9.2411 5.529 22.5952 20.0035 21.1895 19.2332 14.9625 8.0821 21.4362 5.348 15.8286 3.9467 7.5469 14.9625 23.1304 2.3644 5.8527 23.6657 14.4625 15.4625 14.1535 14.9625 9.6343 10.3034 8.7207 8.8253 19.2149 19.8841 19.7149 16.0503 20.6931 11.2979 7.8207 7.9252 7.0116 6.3425 19.6762 8.5638 15.8286 14.0965 7.131 14.9625 8.29 14.0965 21.2283 4.9413 4.7602 22.3873 3.359 6.3879 3.7657 21.9715 6.5958 22.9225 13.8502 16.0749 13.8435 13.5871 15.515 10.2331 10.6411 8.1143 8.5291 8.9857 18.8773 20.3659 19.9065 19.1485 15.4931 16.2212 20.5326 11.127 11.8552 7.6602 8.4452 6.51 7.3216 6.0048 19.1013 19.3476 8.8924 9.1387 13.5596 7.0022 14.4256 16.3655 13.5596 8.7912 20.6387 5.0124 13.2773 2.9945 18.3768 5.7982 3.6946 3.4013 10.3746 21.8426 14.4256 15.4995 2 2.1122 5.263 5.9816 20.4642 21.6044 24.2553 23.5368 0.6193 -0.1897 -2.371 -4.2627 2.2749 0.8854 0.5148 -1.2306 -1.7019 -4.4796 -0.9987 0.7239 0.6193 -3.0402 -6.182 -3.2846 -0.3752 1.6139 0.3981 -3.1142 -0.7775 -1.6279 3.8627 2.6338 -7.1727 -0.8541 -5.2409 -4.4706 -4.0548 3.8627 1.3466 0.4331 -5.4501 5.3627 -6.4682 2.9939 6.8627 0.7932 -5.7637 3.354 2.4405 1.3238 1.3238 2.2749 2.8627 -0.7238 0.0194 -0.317 0.6775 -0.8942 -1.6373 -0.0281 0.5148 -0.2361 -0.0852 -4.6875 -5.682 -6.0887 -5.3456 -2.6155 -4.0183 4.3627 4.3627 1.0376 5.8627 2.3248 5.3627 1.4112 -6.3636 -4.6411 0.1241 -5.6592 1.7067 -4.7456 2.0804 2.6849 1.7713 1.4208 1.4208 2.8118 2.0227 3.1441 -0.8842 0.5393 -0.1881 -0.9067 1.2764 -0.3742 -2.0275 0.5615 0.224 0.243 -0.0812 0.3628 -0.6811 -0.3569 -4.0886 -5.3443 -6.4531 -6.6256 -4.8256 -2.3832 -3.1412 -4.5441 -3.7861 4.0527 0.4311 6.1727 5.6727 5.6727 -6.802 1.6028 -4.0747 -0.7396 -5.1576 1.0147 1.5151 -7.0346 -4.244 -2.9853 2.6868 7.1727 7.1727 -5.2621 -6.3301 3.1624 3.9605 -5.6558 -4.0099 2.2489 3.0469 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 8 3 8 3 8 8 31 31 32 32 36 36 38 38 42 43 45 46 47 49 50 51 54 56 57 59 64 65 68 72 73 75 64 66 68 71 66 76 71 77 7 53 30 9 55 31 11 60 32 61 15 33 73 37 75 39 76 77 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C00710A840226674808000010002000800801800108110020081000E40000F1702030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-oxo-pyrimidin-1-yl)-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-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methyl [5-(4-amino-2-oxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-[[3-[[5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-azanyl-2-oxidanylidene-1,6-dihydropyrimidin-3-yl)-3-[[3-[[5-(6-azanyl-2-oxidanylidene-1,6-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(6-amino-2-keto-1,6-dihydropyrimidin-3-yl)-3-[[3-[[5-(6-amino-2-keto-1,6-dihydropyrimidin-3-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(4-amino-2-keto-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [5-(4-amino-2-keto-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H54N12O25P4/c37-25-1-5-45(33(50)41-25)29-9-17(49)21(67-29)13-64-75(57,58)72-19-11-31(47-7-3-27(39)43-35(47)52)69-23(19)15-66-77(61,62)73-20-12-32(48-8-4-28(40)44-36(48)53)70-24(20)16-65-76(59,60)71-18-10-30(46-6-2-26(38)42-34(46)51)68-22(18)14-63-74(54,55)56/h1-8,17-25,28-32,49H,9-16,37,40H2,(H,41,50)(H,44,53)(H,57,58)(H,59,60)(H,61,62)(H2,38,42,51)(H2,39,43,52)(H2,54,55,56) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HCQQORLIJCYIBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -15.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1178.22735325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H54N12O25P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1178.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=CC(=NC6=O)N)N7C=CC(NC7=O)N)N8C=CC(=NC8=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)O)N6C=CC(=NC6=O)N)N7C=CC(NC7=O)N)N8C=CC(=NC8=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1178.22735325 77 14 0 14 0 0 0 0 1 -1