PC-Compounds ::= { { id { id cid 22303630 }, 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 }, element { p, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 48, 48, 49, 49, 50, 50 }, aid2 { 5, 6, 7, 14, 27, 36, 28, 37, 29, 38, 39, 40, 41, 30, 72, 31, 73, 32, 74, 33, 75, 34, 76, 35, 77, 45, 46, 47, 36, 42, 45, 37, 43, 46, 38, 44, 47, 45, 51, 46, 52, 47, 53, 51, 84, 85, 52, 86, 87, 53, 88, 89, 30, 39, 54, 31, 40, 55, 32, 41, 56, 33, 57, 34, 58, 35, 59, 36, 60, 37, 61, 38, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 48, 78, 49, 79, 50, 80, 51, 81, 52, 82, 53, 83 }, order { 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, double, double, double, single, single, single, single, single, single, single, single, single, 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, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 2, top 30, bottom 39, below 54, parity any, type tetrahedral }, tetrahedral { center 28, above 3, top 31, bottom 40, below 55, parity any, type tetrahedral }, tetrahedral { center 29, above 4, top 32, bottom 41, below 56, parity any, type tetrahedral }, tetrahedral { center 30, above 8, top 27, bottom 33, below 57, parity any, type tetrahedral }, tetrahedral { center 31, above 9, top 28, bottom 34, below 58, parity any, type tetrahedral }, tetrahedral { center 32, above 10, top 29, bottom 35, below 59, parity any, type tetrahedral }, tetrahedral { center 33, above 11, top 30, bottom 36, below 60, parity any, type tetrahedral }, tetrahedral { center 34, above 12, top 31, bottom 37, below 61, parity any, type tetrahedral }, tetrahedral { center 35, above 13, top 32, bottom 38, below 62, parity any, type tetrahedral }, tetrahedral { center 36, above 2, top 18, bottom 33, below 63, parity any, type tetrahedral }, tetrahedral { center 37, above 3, top 19, bottom 34, below 64, parity any, type tetrahedral }, tetrahedral { center 38, above 4, top 20, bottom 35, below 65, parity any, 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 }, conformers { { x { { 68909, 10, -4 }, { 10061, 10, -3 }, { 93555, 10, -4 }, { 50298, 10, -4 }, { 74787, 10, -4 }, { 76999, 10, -4 }, { 63031, 10, -4 }, { 78009, 10, -4 }, { 75954, 10, -4 }, { 3133, 10, -3 }, { 9561, 10, -3 }, { 96645, 10, -4 }, { 24608, 10, -4 }, { 60819, 10, -4 }, { 107858, 10, -4 }, { 109433, 10, -4 }, { 59529, 10, -4 }, { 113211, 10, -4 }, { 109433, 10, -4 }, { 42208, 10, -4 }, { 124801, 10, -4 }, { 124433, 10, -4 }, { 50868, 10, -4 }, { 141743, 10, -4 }, { 139433, 10, -4 }, { 42208, 10, -4 }, { 9061, 10, -3 }, { 84044, 10, -4 }, { 47208, 10, -4 }, { 8752, 10, -3 }, { 84044, 10, -4 }, { 37208, 10, -4 }, { 9561, 10, -3 }, { 93555, 10, -4 }, { 34118, 10, -4 }, { 1037, 10, -2 }, { 99433, 10, -4 }, { 42208, 10, -4 }, { 84732, 10, -4 }, { 75954, 10, -4 }, { 53086, 10, -4 }, { 120642, 10, -4 }, { 114433, 10, -4 }, { 33548, 10, -4 }, { 11529, 10, -3 }, { 114433, 10, -4 }, { 50868, 10, -4 }, { 130153, 10, -4 }, { 124433, 10, -4 }, { 33548, 10, -4 }, { 132232, 10, -4 }, { 129433, 10, -4 }, { 42208, 10, -4 }, { 93425, 10, -4 }, { 85014, 10, -4 }, { 53332, 10, -4 }, { 83136, 10, -4 }, { 7852, 10, -3 }, { 31085, 10, -4 }, { 101134, 10, -4 }, { 89171, 10, -4 }, { 33148, 10, -4 }, { 108084, 10, -4 }, { 102247, 10, -4 }, { 36684, 10, -4 }, { 90305, 10, -4 }, { 83023, 10, -4 }, { 73236, 10, -4 }, { 69994, 10, -4 }, { 47514, 10, -4 }, { 54795, 10, -4 }, { 7672, 10, -3 }, { 76602, 10, -4 }, { 33852, 10, -4 }, { 90241, 10, -4 }, { 92496, 10, -4 }, { 2, 10, 0 }, { 119353, 10, -4 }, { 111333, 10, -4 }, { 28179, 10, -4 }, { 13476, 10, -3 }, { 127533, 10, -4 }, { 28179, 10, -4 }, { 143032, 10, -4 }, { 14635, 10, -3 }, { 142533, 10, -4 }, { 142533, 10, -4 }, { 36839, 10, -4 }, { 47578, 10, -4 } }, y { { -14707, 10, -4 }, { -29842, 10, -4 }, { 3903, 10, -4 }, { 9938, 10, -4 }, { -22798, 10, -4 }, { -883, 10, -3 }, { -6617, 10, -4 }, { -42443, 10, -4 }, { 22871, 10, -4 }, { -7663, 10, -4 }, { -55231, 10, -4 }, { 29594, 10, -4 }, { 13028, 10, -4 }, { -20585, 10, -4 }, { -58916, 10, -4 }, { -5327, 10, -4 }, { 25816, 10, -4 }, { -42443, 10, -4 }, { 11994, 10, -4 }, { 25816, 10, -4 }, { -55315, 10, -4 }, { 3333, 10, -4 }, { 40816, 10, -4 }, { -51714, 10, -4 }, { 11994, 10, -4 }, { 55816, 10, -4 }, { -29842, 10, -4 }, { 6993, 10, -4 }, { 428, 10, -4 }, { -39353, 10, -4 }, { 16994, 10, -4 }, { 428, 10, -4 }, { -45231, 10, -4 }, { 20084, 10, -4 }, { 9938, 10, -4 }, { -39353, 10, -4 }, { 11994, 10, -4 }, { 15816, 10, -4 }, { -21752, 10, -4 }, { 1116, 10, -4 }, { -7663, 10, -4 }, { -35752, 10, -4 }, { 20654, 10, -4 }, { 30816, 10, -4 }, { -52225, 10, -4 }, { 3333, 10, -4 }, { 30816, 10, -4 }, { -38842, 10, -4 }, { 20654, 10, -4 }, { 40816, 10, -4 }, { -48624, 10, -4 }, { 11994, 10, -4 }, { 45816, 10, -4 }, { -24318, 10, -4 }, { 87, 10, -3 }, { 1398, 10, -4 }, { -34969, 10, -4 }, { 14179, 10, -4 }, { 1398, 10, -4 }, { -48046, 10, -4 }, { 24468, 10, -4 }, { 16062, 10, -4 }, { -34969, 10, -4 }, { 6469, 10, -4 }, { 18631, 10, -4 }, { -19034, 10, -4 }, { -15792, 10, -4 }, { 6688, 10, -4 }, { -593, 10, -4 }, { -1038, 10, -3 }, { -13622, 10, -4 }, { -48508, 10, -4 }, { 29037, 10, -4 }, { -13326, 10, -4 }, { -58331, 10, -4 }, { 34202, 10, -4 }, { 888, 10, -3 }, { -29687, 10, -4 }, { 26023, 10, -4 }, { 27716, 10, -4 }, { -34694, 10, -4 }, { 26023, 10, -4 }, { 43916, 10, -4 }, { -57778, 10, -4 }, { -47565, 10, -4 }, { 17363, 10, -4 }, { 6624, 10, -4 }, { 58916, 10, -4 }, { 58916, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 42, 43, 44, 48, 49, 50 }, aid2 { 42, 45, 43, 46, 44, 47, 45, 51, 46, 52, 47, 53, 39, 40, 41, 8, 9, 10, 11, 12, 13, 18, 19, 20, 48, 49, 50, 51, 52, 53 } } } } } }, 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 { 152, 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 16 }, { 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 9 }, { 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 12 }, { 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 '00000371F07BFE020000000000000000000000000001224480002040 80000000000000000000001E00100820000814E18006010003400710A840226674808000010002 000800001800108310020080000E4000071602130000F030020000000000000000000000000000 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 "tris[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetra hydrofuran-2-yl]methyl] 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 "phosphoric acid tris[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl] ester" }, { 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 "tris[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan- 2-yl]methyl] 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 "tris[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan- 2-yl]methyl] 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 "tris[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis( oxidanyl)oxolan-2-yl]methyl] 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 "phosphoric acid tris[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]me thyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H36N9O16P/c28-13-1-4-34(25(43)31-13)22-19(40)1 6(37)10(50-22)7-47-53(46,48-8-11-17(38)20(41)23(51-11)35-5-2-14(29)32-26(35)44 )49-9-12-18(39)21(42)24(52-12)36-6-3-15(30)33-27(36)45/h1-6,10-12,16-24,37-42H ,7-9H2,(H2,28,31,43)(H2,29,32,44)(H2,30,33,45)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOUCNJQWXPDTSO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -86, 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 "773.20176309" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H36N9O16P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "773.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=N C4=O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)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=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(OCC3C(C(C(O3)N4C=CC(=N C4=O)N)O)O)OCC5C(C(C(O5)N6C=CC(=NC6=O)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 { 37, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "773.20176309" } }, count { heavy-atom 53, atom-chiral 12, atom-chiral-def 0, atom-chiral-undef 12, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }