PC-Compounds ::= { { id { id cid 70699399 }, atoms { aid { 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, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149 }, element { br, p, p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 24, 24, 25, 26, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 54, 54, 54, 55, 55, 56, 57, 57, 57, 58, 58, 58, 59, 60, 61, 61, 62, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 66, 67, 68, 68, 68, 69, 69, 70, 70, 70, 71, 72, 72, 73, 73, 75, 75, 77, 77, 79, 79, 81, 81, 82, 83, 83, 84, 84, 86, 86, 90, 90, 92, 92 }, aid2 { 82, 9, 14, 20, 22, 10, 13, 21, 23, 11, 18, 25, 27, 15, 16, 26, 28, 50, 56, 53, 59, 55, 60, 49, 51, 52, 65, 67, 61, 63, 62, 64, 68, 71, 72, 69, 132, 134, 135, 73, 141, 143, 144, 74, 76, 78, 80, 85, 87, 88, 89, 91, 56, 74, 75, 59, 76, 77, 60, 78, 79, 67, 80, 81, 71, 86, 88, 74, 85, 136, 76, 87, 137, 78, 89, 139, 80, 91, 145, 88, 93, 93, 148, 149, 50, 54, 94, 61, 95, 53, 57, 96, 55, 58, 97, 64, 98, 56, 99, 100, 63, 101, 102, 59, 103, 104, 60, 105, 106, 107, 108, 109, 110, 65, 66, 111, 112, 113, 114, 115, 73, 116, 67, 117, 118, 119, 69, 72, 120, 70, 121, 71, 122, 123, 124, 125, 126, 127, 128, 82, 129, 83, 130, 84, 131, 90, 133, 85, 87, 138, 89, 140, 92, 142, 91, 146, 93, 147 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 49, above 9, top 54, bottom 50, below 94, parity counterclockwise, type tetrahedral }, tetrahedral { center 50, above 6, top 49, bottom 61, below 95, parity clockwise, type tetrahedral }, tetrahedral { center 51, above 10, top 57, bottom 53, below 96, parity counterclockwise, type tetrahedral }, tetrahedral { center 52, above 11, top 58, bottom 55, below 97, parity counterclockwise, type tetrahedral }, tetrahedral { center 53, above 7, top 51, bottom 64, below 98, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 8, top 52, bottom 63, below 101, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 6, top 38, bottom 54, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 7, top 39, bottom 57, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 8, top 40, bottom 58, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 15, top 66, bottom 65, below 111, parity counterclockwise, type tetrahedral }, tetrahedral { center 65, above 12, top 62, bottom 73, below 116, parity clockwise, type tetrahedral }, tetrahedral { center 67, above 12, top 41, bottom 66, below 119, parity clockwise, type tetrahedral }, tetrahedral { center 68, above 17, top 69, bottom 72, below 120, parity clockwise, type tetrahedral }, tetrahedral { center 69, above 19, top 70, bottom 68, below 121, parity counterclockwise, type tetrahedral }, tetrahedral { center 71, above 17, top 42, bottom 70, below 124, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149 }, conformers { { x { { 132305, 10, -4 }, { 128802, 10, -4 }, { 176326, 10, -4 }, { 9099, 10, -3 }, { 208905, 10, -4 }, { 157716, 10, -4 }, { 206931, 10, -4 }, { 98034, 10, -4 }, { 138748, 10, -4 }, { 182204, 10, -4 }, { 98422, 10, -4 }, { 237818, 10, -4 }, { 170448, 10, -4 }, { 118857, 10, -4 }, { 21885, 10, -3 }, { 19896, 10, -3 }, { 68425, 10, -4 }, { 83559, 10, -4 }, { 87912, 10, -4 }, { 127757, 10, -4 }, { 184416, 10, -4 }, { 129848, 10, -4 }, { 168236, 10, -4 }, { 250551, 10, -4 }, { 97682, 10, -4 }, { 20995, 10, -3 }, { 84299, 10, -4 }, { 20786, 10, -3 }, { 166946, 10, -4 }, { 207976, 10, -4 }, { 92411, 10, -4 }, { 247049, 10, -4 }, { 149625, 10, -4 }, { 242617, 10, -4 }, { 51669, 10, -4 }, { 58527, 10, -4 }, { 229728, 10, -4 }, { 149625, 10, -4 }, { 216636, 10, -4 }, { 80821, 10, -4 }, { 229728, 10, -4 }, { 5348, 10, -3 }, { 158286, 10, -4 }, { 225297, 10, -4 }, { 75469, 10, -4 }, { 238388, 10, -4 }, { 37657, 10, -4 }, { 23644, 10, -4 }, { 144625, 10, -4 }, { 154625, 10, -4 }, { 192149, 10, -4 }, { 96343, 10, -4 }, { 197149, 10, -4 }, { 141535, 10, -4 }, { 103034, 10, -4 }, { 149625, 10, -4 }, { 198841, 10, -4 }, { 87207, 10, -4 }, { 207976, 10, -4 }, { 88253, 10, -4 }, { 160503, 10, -4 }, { 224728, 10, -4 }, { 112979, 10, -4 }, { 193082, 10, -4 }, { 234728, 10, -4 }, { 221638, 10, -4 }, { 229728, 10, -4 }, { 78207, 10, -4 }, { 79252, 10, -4 }, { 70116, 10, -4 }, { 63425, 10, -4 }, { 85638, 10, -4 }, { 240606, 10, -4 }, { 158286, 10, -4 }, { 140965, 10, -4 }, { 216636, 10, -4 }, { 225297, 10, -4 }, { 829, 10, -2 }, { 7131, 10, -3 }, { 238388, 10, -4 }, { 221068, 10, -4 }, { 140965, 10, -4 }, { 233957, 10, -4 }, { 63879, 10, -4 }, { 149625, 10, -4 }, { 49413, 10, -4 }, { 233957, 10, -4 }, { 47602, 10, -4 }, { 65958, 10, -4 }, { 221068, 10, -4 }, { 229728, 10, -4 }, { 39467, 10, -4 }, { 3359, 10, -3 }, { 138502, 10, -4 }, { 160749, 10, -4 }, { 188773, 10, -4 }, { 102331, 10, -4 }, { 201051, 10, -4 }, { 138435, 10, -4 }, { 135871, 10, -4 }, { 106411, 10, -4 }, { 15515, 10, -3 }, { 193825, 10, -4 }, { 201941, 10, -4 }, { 81143, 10, -4 }, { 85291, 10, -4 }, { 207652, 10, -4 }, { 89857, 10, -4 }, { 154931, 10, -4 }, { 162212, 10, -4 }, { 218604, 10, -4 }, { 11127, 10, -3 }, { 118552, 10, -4 }, { 188775, 10, -4 }, { 187942, 10, -4 }, { 240852, 10, -4 }, { 218538, 10, -4 }, { 215974, 10, -4 }, { 235252, 10, -4 }, { 76602, 10, -4 }, { 84452, 10, -4 }, { 651, 10, -2 }, { 73216, 10, -4 }, { 60048, 10, -4 }, { 88924, 10, -4 }, { 91387, 10, -4 }, { 235033, 10, -4 }, { 242315, 10, -4 }, { 135596, 10, -4 }, { 225297, 10, -4 }, { 70022, 10, -4 }, { 87912, 10, -4 }, { 215699, 10, -4 }, { 132773, 10, -4 }, { 183768, 10, -4 }, { 163655, 10, -4 }, { 225297, 10, -4 }, { 239326, 10, -4 }, { 76758, 10, -4 }, { 57982, 10, -4 }, { 254196, 10, -4 }, { 53057, 10, -4 }, { 103746, 10, -4 }, { 204934, 10, -4 }, { 243758, 10, -4 }, { 215699, 10, -4 }, { 36946, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 } }, y { { 5347, 10, -3 }, { 1037, 10, -4 }, { -7053, 10, -4 }, { -28867, 10, -4 }, { 10743, 10, -4 }, { 17593, 10, -4 }, { -7517, 10, -4 }, { 3698, 10, -4 }, { -8, 10, -4 }, { -15143, 10, -4 }, { -22175, 10, -4 }, { 27298, 10, -4 }, { 1037, 10, -4 }, { 2082, 10, -4 }, { 9697, 10, -4 }, { 11788, 10, -4 }, { -49952, 10, -4 }, { -35558, 10, -4 }, { -66976, 10, -4 }, { -8908, 10, -4 }, { -1175, 10, -4 }, { 10982, 10, -4 }, { -12931, 10, -4 }, { 10743, 10, -4 }, { -36298, 10, -4 }, { 20688, 10, -4 }, { -21435, 10, -4 }, { 797, 10, -4 }, { 3347, 10, -3 }, { -37462, 10, -4 }, { 21182, 10, -4 }, { 43176, 10, -4 }, { 6347, 10, -3 }, { -37462, 10, -4 }, { -42432, 10, -4 }, { 28384, 10, -4 }, { 73176, 10, -4 }, { 3347, 10, -3 }, { -22462, 10, -4 }, { 831, 10, -3 }, { 43176, 10, -4 }, { -59657, 10, -4 }, { 4847, 10, -3 }, { -37462, 10, -4 }, { 24783, 10, -4 }, { 58176, 10, -4 }, { -52612, 10, -4 }, { -62793, 10, -4 }, { 8082, 10, -4 }, { 8082, 10, -4 }, { -14098, 10, -4 }, { -12394, 10, -4 }, { -5438, 10, -4 }, { 17593, 10, -4 }, { -4962, 10, -4 }, { 2347, 10, -3 }, { -21529, 10, -4 }, { -8327, 10, -4 }, { -17462, 10, -4 }, { 1619, 10, -4 }, { -8, 10, -4 }, { 17788, 10, -4 }, { -6008, 10, -4 }, { 3698, 10, -4 }, { 17788, 10, -4 }, { 27298, 10, -4 }, { 33176, 10, -4 }, { -52031, 10, -4 }, { -61976, 10, -4 }, { -66043, 10, -4 }, { -58612, 10, -4 }, { -4534, 10, -3 }, { 9697, 10, -4 }, { 3847, 10, -3 }, { 3847, 10, -3 }, { -32462, 10, -4 }, { -17462, 10, -4 }, { 18092, 10, -4 }, { 522, 10, -3 }, { 48176, 10, -4 }, { 48176, 10, -4 }, { 4847, 10, -3 }, { -22462, 10, -4 }, { 11911, 10, -4 }, { 5347, 10, -3 }, { -68793, 10, -4 }, { -32462, 10, -4 }, { -51567, 10, -4 }, { 21693, 10, -4 }, { 58176, 10, -4 }, { 63176, 10, -4 }, { -69838, 10, -4 }, { -61748, 10, -4 }, { 9052, 10, -4 }, { 9052, 10, -4 }, { -8898, 10, -4 }, { -13999, 10, -4 }, { -619, 10, -4 }, { 22962, 10, -4 }, { 15071, 10, -4 }, { 237, 10, -4 }, { 26285, 10, -4 }, { -25174, 10, -4 }, { -26899, 10, -4 }, { -7037, 10, -4 }, { -14223, 10, -4 }, { -23654, 10, -4 }, { 7607, 10, -4 }, { -2726, 10, -4 }, { -5968, 10, -4 }, { 18758, 10, -4 }, { -11968, 10, -4 }, { -8726, 10, -4 }, { 8158, 10, -4 }, { 231, 10, -4 }, { 18758, 10, -4 }, { 32668, 10, -4 }, { 24776, 10, -4 }, { 35991, 10, -4 }, { -46042, 10, -4 }, { -58599, 10, -4 }, { -69688, 10, -4 }, { -71413, 10, -4 }, { -53412, 10, -4 }, { -50597, 10, -4 }, { -43017, 10, -4 }, { 698, 10, -3 }, { 3738, 10, -4 }, { 3537, 10, -3 }, { -11262, 10, -4 }, { -845, 10, -4 }, { -73176, 10, -4 }, { 45076, 10, -4 }, { -12552, 10, -4 }, { 4991, 10, -4 }, { 5157, 10, -3 }, { -43662, 10, -4 }, { -19362, 10, -4 }, { 30847, 10, -4 }, { 9995, 10, -4 }, { 5727, 10, -4 }, { -73809, 10, -4 }, { -35009, 10, -4 }, { 24332, 10, -4 }, { 61276, 10, -4 }, { 61276, 10, -4 }, { -75502, 10, -4 }, { -68457, 10, -4 }, { -57777, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 49, 50, 51, 52, 53, 55, 56, 59, 60, 62, 65, 67, 68, 69, 71, 75, 77, 79, 81, 82, 83, 84, 86, 90, 92 }, aid2 { 74, 75, 76, 77, 78, 79, 80, 81, 86, 88, 74, 85, 76, 87, 78, 89, 80, 91, 88, 93, 9, 61, 10, 11, 64, 63, 38, 39, 40, 15, 73, 41, 72, 19, 42, 82, 83, 84, 90, 85, 87, 89, 92, 91, 93 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 344, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 32 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07FFE038010000000000000000000000001224489122040 81020000000000000000001E00500820018814E18006010003C00710A840237674808000010002 00080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5 -(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy -phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydrox y-phosphoryl]oxy-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]meth oxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]met hyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl ] hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5 -(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(5- bromo-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4 -dioxo-1-pyrimidinyl)-2-oxolanyl]methyl [(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3S,5R)-3-[[(2R,3S, 5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R< /I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosp horyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy -5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy- 5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl )oxolan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5 -(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5- bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4 -dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5 -(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxid anyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methox y-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]o xolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin- 1-yl]oxolan-2-yl]methyl [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan- 3-yl] hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5 -(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydrox y-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydr oxy-phosphoryl]oxy-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)tetrahydrofuran-2-yl]m ethoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl ]methyl [(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C45H56BrN11O32P4/c46-20-14-57(45(68)52-40(20)63)3 9-13-25(89-93(75,76)79-18-29-23(11-37(84-29)55-7-3-33(61)50-43(55)66)87-90(69, 70)77-16-27-21(59)9-35(82-27)53-5-1-31(47)48-41(53)64)30(85-39)19-80-92(73,74) 88-24-12-38(56-8-4-34(62)51-44(56)67)83-28(24)17-78-91(71,72)86-22-10-36(81-26 (22)15-58)54-6-2-32(60)49-42(54)65/h1-8,14,21-30,35-39,58-59H,9-13,15-19H2,(H, 69,70)(H,71,72)(H,73,74)(H,75,76)(H2,47,48,64)(H,49,60,65)(H,50,61,66)(H,51,62 ,67)(H,52,63,68)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,35+,36+,37+,38+,39+/ m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DKDIIUXRFNYPAJ-OBRHYHRYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -92, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1465.12267" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C45H56BrN11O32P4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1466.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6CO)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O) N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "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] 5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O)N9C=C(C(= O)NC9=O)Br)N1C=CC(=O)NC1=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 566, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1465.12267" } }, count { heavy-atom 93, atom-chiral 15, atom-chiral-def 15, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }