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1.1566 -0.2285 -1.0212 0.6092 -0.4048 2.4928 -1.2569 -4.3669 4.4281 5.4104 -2.1704 -2.2995 5.2147 4.1128 4.1128 -4.4969 -2.0669 0.701 0.7125 -0.5452 -5.4104 -2.9804 3.0467 5.7153 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 5 5 6 6 5 6 6 5 5 5 6 6 5 8 8 8 8 8 8 8 8 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 43 44 45 46 47 48 49 50 51 52 53 56 57 58 59 63 65 67 69 70 71 74 75 62 63 64 65 66 67 68 69 62 72 64 73 66 76 68 77 9 10 55 54 15 16 34 35 13 19 61 36 60 20 21 37 70 71 74 75 72 73 76 77 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03600000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy-mercaptophosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-mercapto-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H45N8O27P3S3/c45-9-13-26(23(52)30(65-13)42-6-2-18(47)38-34(42)56)69-73(60,76)63-11-15-28(25(54)32(67-15)44-8-4-20(49)40-36(44)58)71-74(61,77)64-12-16-27(24(53)31(68-16)43-7-3-19(48)39-35(43)57)70-72(59,75)62-10-14-21(50)22(51)29(66-14)41-5-1-17(46)37-33(41)55/h1-8,13-16,21-32,45,50-54H,9-12H2,(H,59,75)(H,60,76)(H,61,77)(H,37,46,55)(H,38,47,56)(H,39,48,57)(H,40,49,58)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,72?,73?,74?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDPYLYQCCATJQN-ZZHFTWJRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1210.0769127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H45N8O27P3S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1210.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=S)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(OC7C(OC(C7O)N8C=CC(=O)NC8=O)CO)S)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=O)NC8=O)CO)S)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1210.0769127 77 16 16 0 0 0 0 0 1 -1