PC-Compounds ::= { { id { id cid 44413878 }, 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 }, element { p, 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, n, n, n, n, n, n, n, n, n, 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, 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, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 28, 29, 31, 32, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 61, 62, 62, 62, 63, 63, 64, 64, 64, 65, 65, 66, 66, 67, 68, 68, 69, 70, 70, 71, 71, 72, 72, 73, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 90, 91, 92, 93 }, aid2 { 10, 13, 22, 25, 11, 18, 23, 26, 12, 16, 24, 27, 17, 28, 29, 30, 21, 31, 32, 33, 58, 61, 59, 60, 66, 69, 67, 68, 54, 55, 62, 70, 56, 118, 57, 119, 71, 64, 72, 63, 122, 65, 123, 73, 126, 127, 128, 131, 132, 143, 144, 60, 74, 76, 61, 75, 77, 67, 78, 80, 69, 79, 83, 76, 81, 77, 82, 80, 84, 74, 90, 75, 91, 83, 85, 78, 92, 79, 93, 86, 90, 87, 91, 88, 92, 89, 93, 86, 135, 136, 87, 137, 138, 88, 139, 140, 89, 141, 142, 56, 60, 94, 57, 61, 95, 59, 96, 58, 97, 70, 98, 71, 99, 100, 101, 63, 67, 102, 68, 103, 65, 69, 104, 66, 105, 72, 106, 107, 73, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 81, 82, 120, 121, 84, 85, 124, 86, 87, 125, 88, 89, 129, 130, 133, 134 }, order { single, single, single, double, 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, 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, double, single, double, single, double, single, double, single, single, double, single, double, single, double, 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, single, double, double, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 54, above 10, top 56, bottom 60, below 94, parity clockwise, type tetrahedral }, tetrahedral { center 55, above 11, top 57, bottom 61, below 95, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 14, top 54, bottom 59, below 96, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 15, top 55, bottom 58, below 97, parity clockwise, type tetrahedral }, tetrahedral { center 58, above 6, top 57, bottom 70, below 98, parity clockwise, type tetrahedral }, tetrahedral { center 59, above 7, top 56, bottom 71, below 99, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 7, top 34, bottom 54, below 100, parity clockwise, type tetrahedral }, tetrahedral { center 61, above 6, top 35, bottom 55, below 101, parity clockwise, type tetrahedral }, tetrahedral { center 62, above 12, top 63, bottom 67, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 63, above 19, top 62, bottom 68, below 103, parity clockwise, type tetrahedral }, tetrahedral { center 64, above 17, top 69, bottom 65, below 104, parity counterclockwise, type tetrahedral }, tetrahedral { center 65, above 20, top 64, bottom 66, below 105, parity clockwise, type tetrahedral }, tetrahedral { center 66, above 8, top 65, bottom 72, below 106, parity clockwise, type tetrahedral }, tetrahedral { center 67, above 9, top 36, bottom 62, below 107, parity clockwise, type tetrahedral }, tetrahedral { center 68, above 9, top 63, bottom 73, below 108, parity clockwise, type tetrahedral }, tetrahedral { center 69, above 8, top 37, bottom 64, below 109, 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 }, conformers { { x { { 90748, 10, -4 }, { 77646, 10, -4 }, { 146459, 10, -4 }, { 109066, 10, -4 }, { 195663, 10, -4 }, { 60834, 10, -4 }, { 121112, 10, -4 }, { 105645, 10, -4 }, { 179776, 10, -4 }, { 95733, 10, -4 }, { 68503, 10, -4 }, { 154559, 10, -4 }, { 85763, 10, -4 }, { 108551, 10, -4 }, { 84646, 10, -4 }, { 138358, 10, -4 }, { 114051, 10, -4 }, { 86788, 10, -4 }, { 159045, 10, -4 }, { 92411, 10, -4 }, { 190678, 10, -4 }, { 82079, 10, -4 }, { 73594, 10, -4 }, { 152323, 10, -4 }, { 99416, 10, -4 }, { 81698, 10, -4 }, { 140595, 10, -4 }, { 104081, 10, -4 }, { 117735, 10, -4 }, { 100397, 10, -4 }, { 200648, 10, -4 }, { 204332, 10, -4 }, { 186994, 10, -4 }, { 10849, 10, -3 }, { 49644, 10, -4 }, { 173419, 10, -4 }, { 122866, 10, -4 }, { 10849, 10, -3 }, { 33637, 10, -4 }, { 170073, 10, -4 }, { 90367, 10, -4 }, { 5348, 10, -3 }, { 136776, 10, -4 }, { 191551, 10, -4 }, { 130294, 10, -4 }, { 81707, 10, -4 }, { 39467, 10, -4 }, { 196904, 10, -4 }, { 147614, 10, -4 }, { 90367, 10, -4 }, { 23644, 10, -4 }, { 185314, 10, -4 }, { 156222, 10, -4 }, { 105733, 10, -4 }, { 67441, 10, -4 }, { 111624, 10, -4 }, { 74861, 10, -4 }, { 70778, 10, -4 }, { 12113, 10, -3 }, { 111596, 10, -4 }, { 58772, 10, -4 }, { 163687, 10, -4 }, { 16575, 10, -3 }, { 109036, 10, -4 }, { 99089, 10, -4 }, { 96993, 10, -4 }, { 172356, 10, -4 }, { 175693, 10, -4 }, { 113088, 10, -4 }, { 75763, 10, -4 }, { 12923, 10, -3 }, { 87851, 10, -4 }, { 180678, 10, -4 }, { 99028, 10, -4 }, { 47602, 10, -4 }, { 114326, 10, -4 }, { 4103, 10, -3 }, { 182041, 10, -4 }, { 130259, 10, -4 }, { 166037, 10, -4 }, { 99028, 10, -4 }, { 37657, 10, -4 }, { 126886, 10, -4 }, { 179962, 10, -4 }, { 138902, 10, -4 }, { 90367, 10, -4 }, { 3359, 10, -3 }, { 187393, 10, -4 }, { 147579, 10, -4 }, { 81707, 10, -4 }, { 49413, 10, -4 }, { 198983, 10, -4 }, { 138971, 10, -4 }, { 102927, 10, -4 }, { 62247, 10, -4 }, { 116016, 10, -4 }, { 78754, 10, -4 }, { 67392, 10, -4 }, { 126649, 10, -4 }, { 115973, 10, -4 }, { 53947, 10, -4 }, { 163374, 10, -4 }, { 159764, 10, -4 }, { 105669, 10, -4 }, { 101321, 10, -4 }, { 96658, 10, -4 }, { 178148, 10, -4 }, { 181885, 10, -4 }, { 114682, 10, -4 }, { 69933, 10, -4 }, { 76829, 10, -4 }, { 132706, 10, -4 }, { 124778, 10, -4 }, { 86361, 10, -4 }, { 81665, 10, -4 }, { 174848, 10, -4 }, { 181744, 10, -4 }, { 112707, 10, -4 }, { 86572, 10, -4 }, { 120526, 10, -4 }, { 40382, 10, -4 }, { 160951, 10, -4 }, { 94337, 10, -4 }, { 159973, 10, -4 }, { 123767, 10, -4 }, { 76715, 10, -4 }, { 77247, 10, -4 }, { 149791, 10, -4 }, { 76338, 10, -4 }, { 53057, 10, -4 }, { 107191, 10, -4 }, { 117746, 10, -4 }, { 204879, 10, -4 }, { 138993, 10, -4 }, { 84998, 10, -4 }, { 95737, 10, -4 }, { 21122, 10, -4 }, { 2, 10, 0 }, { 189921, 10, -4 }, { 179417, 10, -4 }, { 161602, 10, -4 }, { 156201, 10, -4 }, { 206848, 10, -4 }, { 209696, 10, -4 } }, y { { -24975, 10, -4 }, { 22208, 10, -4 }, { -21043, 10, -4 }, { 68381, 10, -4 }, { -47465, 10, -4 }, { -6557, 10, -4 }, { -38688, 10, -4 }, { 35239, 10, -4 }, { -20982, 10, -4 }, { -33644, 10, -4 }, { 18156, 10, -4 }, { -15179, 10, -4 }, { -16306, 10, -4 }, { -16065, 10, -4 }, { 3571, 10, -4 }, { -26907, 10, -4 }, { 59712, 10, -4 }, { 2626, 10, -3 }, { -36467, 10, -4 }, { 57475, 10, -4 }, { -38796, 10, -4 }, { -2996, 10, -3 }, { 3135, 10, -3 }, { -29143, 10, -4 }, { -1999, 10, -3 }, { 13065, 10, -4 }, { -12943, 10, -4 }, { 7705, 10, -3 }, { 73366, 10, -4 }, { 63396, 10, -4 }, { -56134, 10, -4 }, { -4248, 10, -3 }, { -5245, 10, -3 }, { -51266, 10, -4 }, { 7311, 10, -4 }, { -4334, 10, -4 }, { 39822, 10, -4 }, { -67361, 10, -4 }, { 8993, 10, -4 }, { 11409, 10, -4 }, { -49314, 10, -4 }, { 2513, 10, -3 }, { 31726, 10, -4 }, { -2476, 10, -4 }, { 56467, 10, -4 }, { -64314, 10, -4 }, { 35311, 10, -4 }, { 13997, 10, -4 }, { 56407, 10, -4 }, { -79314, 10, -4 }, { 28266, 10, -4 }, { 26868, 10, -4 }, { 41377, 10, -4 }, { -33661, 10, -4 }, { 8213, 10, -4 }, { -25581, 10, -4 }, { 1509, 10, -4 }, { -762, 10, -3 }, { -28688, 10, -4 }, { -41761, 10, -4 }, { 3228, 10, -4 }, { -19262, 10, -4 }, { -29047, 10, -4 }, { 5106, 10, -3 }, { 50032, 10, -4 }, { 40254, 10, -4 }, { -14277, 10, -4 }, { -3011, 10, -3 }, { 41918, 10, -4 }, { -16288, 10, -4 }, { -22824, 10, -4 }, { 36203, 10, -4 }, { -38779, 10, -4 }, { -54314, 10, -4 }, { 1704, 10, -3 }, { -59314, 10, -4 }, { 2348, 10, -4 }, { 614, 10, -4 }, { 46467, 10, -4 }, { 2324, 10, -4 }, { -64314, 10, -4 }, { 18085, 10, -4 }, { 3073, 10, -3 }, { 10396, 10, -4 }, { 41437, 10, -4 }, { -69314, 10, -4 }, { 27221, 10, -4 }, { 17087, 10, -4 }, { 46407, 10, -4 }, { -54314, 10, -4 }, { 34266, 10, -4 }, { 4215, 10, -4 }, { 61437, 10, -4 }, { -28132, 10, -4 }, { 11599, 10, -4 }, { -21204, 10, -4 }, { -3316, 10, -4 }, { -12814, 10, -4 }, { -31512, 10, -4 }, { -46153, 10, -4 }, { -665, 10, -4 }, { -1307, 10, -3 }, { -27432, 10, -4 }, { 56266, 10, -4 }, { 55817, 10, -4 }, { 34064, 10, -4 }, { -12065, 10, -4 }, { -29796, 10, -4 }, { 35926, 10, -4 }, { -18399, 10, -4 }, { -22396, 10, -4 }, { -1769, 10, -3 }, { -18509, 10, -4 }, { 42221, 10, -4 }, { 35781, 10, -4 }, { -40889, 10, -4 }, { -44886, 10, -4 }, { -11465, 10, -4 }, { 9464, 10, -4 }, { -59314, 10, -4 }, { -3818, 10, -4 }, { -42367, 10, -4 }, { 63368, 10, -4 }, { 1035, 10, -4 }, { 25371, 10, -4 }, { -2685, 10, -3 }, { 3636, 10, -3 }, { -34803, 10, -4 }, { -51214, 10, -4 }, { 39282, 10, -4 }, { 82414, 10, -4 }, { 79566, 10, -4 }, { 2299, 10, -4 }, { 67637, 10, -4 }, { -82414, 10, -4 }, { -82414, 10, -4 }, { 3393, 10, -3 }, { 2325, 10, -3 }, { 31017, 10, -4 }, { 28784, 10, -4 }, { 44459, 10, -4 }, { 35177, 10, -4 }, { -56145, 10, -4 }, { -45589, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 74, 75, 78, 79, 81, 82, 84, 85 }, aid2 { 74, 76, 75, 77, 78, 80, 79, 83, 76, 81, 77, 82, 80, 84, 74, 90, 75, 91, 83, 85, 78, 92, 79, 93, 86, 90, 87, 91, 88, 92, 89, 93, 10, 11, 14, 15, 70, 71, 34, 35, 12, 19, 17, 20, 72, 36, 73, 37, 81, 82, 84, 85, 86, 87, 88, 89 } } } } } }, 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 { 285, 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 44 }, { 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 15 }, { 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 24 }, { 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 '00000371F07FFE03800000000000000000000000000162C58B122C58 B160000000005801FE00001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110 A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000 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,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2- (6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos phonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydrox y-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrof uran-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran -2-yl]methyl 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,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2- (6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos phonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolan yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]meth yl 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,4R,5R)-2-(6-aminopurin -9-yl)-5-[[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5- [[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5 -(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxo lan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4- phosphonooxyoxolan-2-yl]methyl 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,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2- (6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phos phonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3- yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]meth 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,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2- (6-aminopurin-9-yl)-5-[[[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(pho sphonooxymethyl)oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxol an-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]me thyl 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,4R,5R)-2-adenin-9-yl-5-[[[(2R,3S,4R,5R)-2-adenin-9 -yl-5-[[[(2R,3S,4R,5R)-2-adenin-9-yl-4-hydroxy-5-(phosphonooxymethyl)tetrahydr ofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]o xy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] [(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]me thyl 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/C40H51N20O28P5/c41-29-17-33(49-5-45-29)57(9-53-17 )37-25(85-90(68,69)70)21(61)14(82-37)2-78-91(71,72)87-27-23(63)16(84-39(27)59- 11-55-19-31(43)47-7-51-35(19)59)4-80-93(75,76)88-28-24(64)15(83-40(28)60-12-56 -20-32(44)48-8-52-36(20)60)3-79-92(73,74)86-26-22(62)13(1-77-89(65,66)67)81-38 (26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-64H,1-4H2,(H,71,72 )(H,73,74)(H,75,76)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)(H2,65, 66,67)(H2,68,69,70)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26+,27+,28+,37-,38-,3 9-,40-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ARWCLLJIZYWWEN-DLOGFACASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -123, 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 "1414.1869760" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C40H51N20O28P5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1414.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)OC C4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7C(C(C(O7)N8C=NC9=C(N=CN=C98)N)OP( =O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)O)O)O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)( O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)O C[C@@H]7[C@H]([C@@H]([C@@H](O7)N8C=NC9=C(N=CN=C98)N)OP(=O)(O)OC[C@@H]1[C@H]([C @H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)O)O)O)O)N" }, { 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 { 697, 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 "1414.1869760" } }, count { heavy-atom 93, atom-chiral 16, atom-chiral-def 16, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }