11083681 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 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 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 60 14 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 10 11 11 12 13 14 14 15 16 16 18 19 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 41 42 42 42 43 43 43 44 45 46 46 46 47 47 48 48 48 49 49 50 50 51 52 52 52 53 53 54 54 54 55 56 56 57 57 58 58 59 59 62 62 64 64 65 65 66 66 70 70 71 71 6 9 15 17 7 13 18 20 10 12 19 21 40 44 41 45 38 39 47 51 49 46 52 55 50 56 53 104 106 57 110 111 112 60 61 63 67 44 58 60 45 59 61 51 62 63 55 64 67 60 68 61 69 63 72 67 73 68 115 116 69 117 118 72 119 120 73 121 122 40 42 74 41 43 75 50 76 49 77 44 78 79 45 80 81 82 83 47 48 84 57 85 51 86 87 88 89 90 91 92 53 56 93 54 94 55 95 96 97 98 99 100 101 65 102 66 103 70 105 71 107 68 108 69 109 72 113 73 114 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 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 38 6 42 40 74 2 1 39 7 43 41 75 2 1 40 4 38 50 76 1 1 41 5 39 49 77 1 1 44 4 26 42 82 1 1 45 5 27 43 83 1 1 46 10 48 47 84 2 1 47 8 46 57 85 1 1 51 8 28 48 92 1 1 52 11 53 56 93 1 1 53 14 54 52 94 2 1 55 11 29 54 97 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 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7.2356 7.1523 16.3816 16.6279 10.8399 5.672 3.9294 17.919 10.5576 7.0368 10.8399 4.269 17.5707 7.6469 15.6572 19.1229 7.0368 11.7059 12.7798 2.5369 2 21.5356 20.8171 5.0969 6.1708 -2.9293 -0.9407 -3.7384 -1.2738 -4.2724 -3.0339 -1.7497 -4.7792 -2.8248 -4.5474 2.5419 -2.9293 -0.1317 0.7819 -3.9239 -6.8333 -1.9348 -0.3529 -3.1506 -1.5285 -4.3261 0.314 -2.8657 -4.4028 4.1297 0.314 -4.3657 -3.1156 4.1297 1.814 -4.3657 -2.7555 5.6297 3.314 -5.8657 -1.1082 7.1297 -2.2248 -2.6633 -2.2248 -3.5293 -1.2738 -2.8712 -0.686 -3.8657 -4.4428 -5.186 -3.5768 -3.6338 -3.0339 -3.7847 1.5909 1.5909 2.5419 3.1297 0.7819 -6.1641 0.814 -5.3657 0.814 -3.8657 -2.1374 -3.4246 4.6297 1.814 -5.8657 4.6297 2.314 -5.3657 -1.4683 5.6297 -1.7773 6.1297 -2.1279 -2.6308 -2.1279 -4.1081 -0.7369 -1.526 -2.2546 -2.8712 -0.4045 -3.528 -3.9229 -5.5762 -2.9872 -3.3246 -4.2298 -3.9056 -3.3056 -3.6298 -4.0069 1.6879 1.0385 3.0789 2.2898 3.4112 0.4352 1.2279 -5.9319 -6.6899 0.504 -5.6757 0.8467 -1.9459 -4.2883 4.3197 2.124 -6.4857 -7.4397 0.2637 -2.534 -0.8619 5.9397 3.624 3.624 -6.4857 -5.5557 -1.2998 -0.5018 7.4397 7.4397 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 5 6 5 5 6 6 6 5 6 8 8 8 8 8 8 8 8 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 38 39 40 41 44 45 46 47 51 52 53 55 58 59 62 64 65 66 70 71 58 60 59 61 62 63 64 67 60 68 61 69 63 72 67 73 6 7 50 49 26 27 10 57 28 56 14 29 65 66 70 71 68 69 72 73 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03000000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 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-(214C)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]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-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-(214C)pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl] [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-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-oxo(2<SUP>14</SUP>C)pyrimidin-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]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-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-oxo(214C)pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-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-(214C)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]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-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-(214C)pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-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/C36H49N12O22P3/c37-25-1-5-45(33(51)41-25)29-9-17(50)22(65-29)14-61-71(55,56)69-19-11-31(47-7-3-27(39)43-35(47)53)67-24(19)16-63-73(59,60)70-20-12-32(48-8-4-28(40)44-36(48)54)66-23(20)15-62-72(57,58)68-18-10-30(64-21(18)13-49)46-6-2-26(38)42-34(46)52/h1-8,17-24,29-32,49-50H,9-16H2,(H,55,56)(H,57,58)(H,59,60)(H2,37,41,51)(H2,38,42,52)(H2,39,43,53)(H2,40,44,54)/t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+/m0/s1/i36+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KGXREUXBAUBPEU-WNNINTGNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1096.23296422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H49N12O22P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1096.8 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(OC5CO)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 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=CC(=NC6=O)N)N7C=CC(=N[14C]7=O)N)N8C=CC(=NC8=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1096.23296422 73 12 12 0 0 0 0 1 1 -1