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17.5577 10.7237 13.0835 15.3816 10.6888 17.051 12.3885 15.571 7.8059 6.4328 13.2122 13.1289 6.6935 16.1956 15.5507 10.5774 11.3056 5.4811 21.2213 21.9088 23.2397 23.3748 8.0044 7.9211 20.6583 19.8787 12.9199 14.0569 18.4864 10.8797 10.4332 6.6617 17.2947 21.2917 5.672 22.963 13.9323 15.1711 9.4767 10.4332 16.9579 23.6346 8.4218 18.5672 4.269 25.1753 7.7447 7.2078 11.2992 12.373 15.799 14.7486 2 2.5369 26.8695 27.2013 6.105 2.4085 -2.1117 2.6176 -3.8911 5.4152 -0.4355 5.0821 -4.9093 -1.1981 3.3221 -3.5821 2.5712 1.495 1.8086 -3.0252 -2.8149 5.3912 3.4266 -5.7457 -3.2522 0.1918 -4.2001 -5.6001 -5.6001 2.0018 -1.705 4.5017 2.8153 -2.5184 3.2054 -2.94 2.0298 -4.8422 -0.43 6.6699 -6.2705 2.5767 -5.1783 6.2242 5.5198 -1.93 6.6699 -6.6306 1.0767 -3.531 -1.93 8.1699 -7.9178 1.0767 -3.8911 -3.43 9.6699 -9.5651 -0.4233 -2.6039 -1.0936 4.1311 -0.2276 -1.8368 -4.2512 4.1311 5.0821 -4.0433 -1.43 -5.2457 5.6699 -5.6525 1.9131 1.17 0.686 2.7791 -3.1298 3.3221 1.5767 -3.84 -4.7911 -4.7911 -3.84 3.6927 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100 1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H60N15O35P5/c46-21-1-6-56(41(67)51-21)36-27(62)26(61)16(87-36)12-83-97(74,75)93-33-18(89-38(29(33)64)58-8-3-23(48)53-43(58)69)14-85-99(78,79)95-35-20(91-40(31(35)66)60-10-5-25(50)55-45(60)71)15-86-100(80,81)94-34-19(90-39(30(34)65)59-9-4-24(49)54-44(59)70)13-84-98(76,77)92-32-17(11-82-96(72)73)88-37(28(32)63)57-7-2-22(47)52-42(57)68/h1-10,16-20,26-40,61-66H,11-15H2,(H14-,46,47,48,49,50,51,52,53,54,55,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CITGBMFGIKPOCZ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -16.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1526.2142587 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H61N15O35P5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1526.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=NC1=O)N)CO[P+](=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=NC8=O)N)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=NC1=O)N)CO[P+](=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 731 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1526.2142587 100 20 0 20 0 0 0 0 1 -1