PC-Compounds ::= { { id { id cid 57496769 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 11, 12, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 35 }, aid2 { 7, 10, 11, 13, 9, 10, 12, 14, 23, 24, 21, 50, 22, 51, 26, 53, 29, 27, 54, 30, 56, 57, 24, 31, 32, 25, 28, 47, 32, 33, 31, 35, 34, 35, 34, 58, 59, 22, 23, 36, 24, 37, 29, 38, 39, 26, 30, 40, 27, 41, 28, 42, 43, 44, 45, 46, 48, 49, 33, 52, 34, 55 }, order { 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, double, single, double, 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, single } }, stereo { tetrahedral { center 21, above 4, top 22, bottom 23, below 36, parity any, type tetrahedral }, tetrahedral { center 22, above 5, top 21, bottom 24, below 37, parity any, type tetrahedral }, tetrahedral { center 23, above 3, top 21, bottom 29, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 15, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 16, top 26, bottom 30, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 27, bottom 25, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 8, top 28, bottom 26, below 42, parity counterclockwise, 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 }, conformers { { x { { 84752, 10, -4 }, { 10198, 10, -3 }, { 59405, 10, -4 }, { 46844, 10, -4 }, { 34026, 10, -4 }, { 123695, 10, -4 }, { 76651, 10, -4 }, { 145328, 10, -4 }, { 111109, 10, -4 }, { 92852, 10, -4 }, { 90615, 10, -4 }, { 106063, 10, -4 }, { 78888, 10, -4 }, { 97897, 10, -4 }, { 46783, 10, -4 }, { 137006, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49917, 10, -4 }, { 44026, 10, -4 }, { 59422, 10, -4 }, { 49889, 10, -4 }, { 128337, 10, -4 }, { 1304, 10, -2 }, { 140343, 10, -4 }, { 144426, 10, -4 }, { 67523, 10, -4 }, { 119209, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54309, 10, -4 }, { 4122, 10, -3 }, { 64942, 10, -4 }, { 54266, 10, -4 }, { 128024, 10, -4 }, { 132612, 10, -4 }, { 146535, 10, -4 }, { 14979, 10, -3 }, { 148079, 10, -4 }, { 70999, 10, -4 }, { 6307, 10, -3 }, { 137665, 10, -4 }, { 122685, 10, -4 }, { 114757, 10, -4 }, { 51, 10, -1 }, { 30935, 10, -4 }, { 58819, 10, -4 }, { 125601, 10, -4 }, { 151528, 10, -4 }, { 14631, 10, -4 }, { 88084, 10, -4 }, { 102428, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 2272, 10, -3 }, { 245, 10, -2 }, { 5075, 10, -4 }, { 27698, 10, -4 }, { 10119, 10, -4 }, { 4993, 10, -4 }, { 16856, 10, -4 }, { 2681, 10, -4 }, { 20417, 10, -4 }, { 28584, 10, -4 }, { 14619, 10, -4 }, { 33629, 10, -4 }, { 3082, 10, -3 }, { 15372, 10, -4 }, { -7504, 10, -4 }, { 27183, 10, -4 }, { -23598, 10, -4 }, { -5551, 10, -4 }, { -20551, 10, -4 }, { -35551, 10, -4 }, { 18182, 10, -4 }, { 10102, 10, -4 }, { 15075, 10, -4 }, { 2002, 10, -4 }, { 22198, 10, -4 }, { 12413, 10, -4 }, { 1135, 10, -3 }, { 20479, 10, -4 }, { 20939, 10, -4 }, { 26281, 10, -4 }, { -10551, 10, -4 }, { -15551, 10, -4 }, { -20551, 10, -4 }, { -25551, 10, -4 }, { -10551, 10, -4 }, { 22558, 10, -4 }, { 15631, 10, -4 }, { 12251, 10, -4 }, { -239, 10, -3 }, { 2839, 10, -3 }, { 6621, 10, -4 }, { 11664, 10, -4 }, { 1737, 10, -3 }, { 25488, 10, -4 }, { 26073, 10, -4 }, { 25254, 10, -4 }, { 33348, 10, -4 }, { 31415, 10, -4 }, { 30596, 10, -4 }, { 32298, 10, -4 }, { 15494, 10, -4 }, { -15551, 10, -4 }, { -907, 10, -4 }, { 2671, 10, -4 }, { -7451, 10, -4 }, { 896, 10, -3 }, { 38651, 10, -4 }, { -38651, 10, -4 }, { -38651, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 15, 15, 17, 17, 18, 18, 19, 19, 21, 22, 23, 24, 25, 26, 27, 31, 33 }, aid2 { 31, 32, 32, 33, 31, 35, 34, 35, 4, 5, 29, 15, 30, 6, 8, 33, 34 } } } } } }, 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 { 846, 10, 0 } }, { 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 17 }, { 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 8 }, { 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 9 }, { 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 '00000371E073BC03000000000000000000000000000162C480002C00 0000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110 A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000 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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofu ran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]m ethoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidinyl]methyl 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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydrox yoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]m ethoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl 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,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2- yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methyl 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,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl ]methoxy-hydroxy-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl 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/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15 -12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,1 0-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11?,12?, 15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NDQDTBCXPOIQGT-JKJCHHEKSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -82, 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 "542.09274422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H24N6O12P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "542.33" }, { 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(C(N1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN= C43)N)O)O)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]([C@H](N1)COP(=O)(O)OP(=O)(O)OC[C@@H]2C(C([ C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)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 { 274, 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 "542.09274422" } }, count { heavy-atom 35, atom-chiral 7, atom-chiral-def 5, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }