59011160 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 16 16 16 15 15 15 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 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 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 20 -1 21 -1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 15 16 17 17 18 18 22 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 40 41 41 41 42 42 43 44 44 44 45 46 46 46 47 47 48 48 49 49 49 50 50 51 52 52 52 53 53 54 54 54 55 56 56 57 57 58 58 60 60 62 62 63 63 66 66 67 67 70 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7.3781 5.8894 4.8512 5.2661 5.7227 7.864 8.5922 14.9972 15.7553 10.2966 19.2666 6.1184 19.7413 13.1025 3.7391 20.6696 15.0455 10.2775 9.4305 9.6575 20.8253 2.5352 21.5356 20.9987 21.1854 20.3874 2 2.7186 -2.2014 -0.9857 -0.3983 -2.7892 -1.9802 0.0085 -0.3246 -2.8356 -3.5982 -2.0847 2.9924 -1.9802 -1.7141 0.4152 -0.9051 -1.8756 -4.3014 2.6141 -3.377 -2.9747 0.922 1.2632 -5.8301 4.79 4.2632 0.0343 1.2632 -4.3301 3.631 -1.2529 2.7632 -5.8301 5.3252 0.3944 -5.8301 5.8604 0.7545 -1.2757 -1.2757 -3.4937 -0.3246 -2.6277 0.2632 -4.2368 -3.8301 1.4097 -2.0847 2.0788 1.9097 -1.7141 2.8879 -2.5801 -3.3233 -2.9166 -1.922 -2.6847 1.8709 1.7632 1.7632 -3.8301 -5.3301 2.7632 3.4231 4.5821 3.2632 -1.5619 -4.3301 -0.2747 -5.3301 3.2632 4.1662 -0.8928 5.1173 0.0854 -1.8281 -1.1787 -2.9737 0.2123 -0.5768 -2.1458 0.5446 -4.6012 -4.7738 -4.4492 1.1875 -2.3565 -2.6807 2.5607 1.3433 2.1013 -1.2681 -2.0608 2.7274 -2.0602 -3.7135 -2.7876 -3.5062 -1.3232 -3.2806 -2.9565 1.5424 1.2961 1.4532 -3.2101 -4.7163 2.8334 3.0732 -2.1684 -4.0201 3.2037 3.8001 3.5732 2.7262 4.0373 -1.0844 -5.5201 -6.4501 5.7315 6.4501 0.5629 1.361 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 6 3 5 6 5 3 5 5 6 3 6 8 8 8 8 8 8 8 8 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 38 39 40 42 43 45 46 48 51 52 53 55 58 60 62 63 66 67 71 72 58 59 60 61 63 64 66 68 59 65 61 69 64 73 68 74 10 47 9 50 27 28 14 57 29 56 17 30 62 67 65 71 72 69 73 74 -3 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE03600000000000000000000000000122448900204081000000000000000000001E00100820000C14E18006030003C00710A842237674808000010002000800011800508110020081000E40000F17220300C0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphinothioyl]oxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-oxidophosphinothioyl]oxy-2-oxolanyl]-5-methylpyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,5<I>R</I>)-5-[[[(2<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanidyl-phosphinothioyl]oxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphoryl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-oxido-thiophosphoryl]oxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C37H50N11O20P3S3/c1-17-12-48(37(55)44-33(17)51)32-11-21(68-69(56,72)59-14-23-18(50)8-29(63-23)45-5-2-26(38)41-34(45)52)25(65-32)16-61-71(58,74)67-20-10-31(47-7-4-28(40)43-36(47)54)64-24(20)15-60-70(57,73)66-19-9-30(62-22(19)13-49)46-6-3-27(39)42-35(46)53/h2-7,12,18-25,29-32,49-50H,8-11,13-16H2,1H3,(H,56,72)(H,57,73)(H,58,74)(H2,38,41,52)(H2,39,42,53)(H2,40,43,54)(H,44,51,55)/p-3/t18?,19?,20?,21?,22-,23-,24-,25-,29-,30-,31-,32-,69?,70?,71?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JSFSDWDBZUCOJE-FZZFGBMFSA-K Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1154.13738244 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C37H47N11O20P3S3-3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1155.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(OC3CC(OC3COP(=S)([O-])OC4CC(OC4CO)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)[S-])OP(=S)([O-])OCC7C(CC(O7)N8C=CC(=NC8=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(OC3C[C@@H](O[C@@H]3COP(=S)([O-])OC4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)[S-])OP(=S)([O-])OC[C@@H]7C(C[C@@H](O7)N8C=CC(=NC8=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1154.13738244 74 12 8 4 0 0 0 0 1 -1