PC-Compounds ::= { { id { id cid 6480061 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17 }, aid2 { 5, 6, 7, 15, 12, 15, 13, 16, 14, 27, 29, 30, 16, 19, 18, 19, 18, 31, 32, 19, 33, 34, 13, 14, 20, 21, 22, 23, 24, 25, 26, 17, 18, 28 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 20, 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 }, conformers { { x { { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 63671, 10, -4 }, { 73671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 66771, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 6538, 10, -3 }, { 6001, 10, -3 } }, y { { 28585, 10, -4 }, { 13585, 10, -4 }, { -6415, 10, -4 }, { 23585, 10, -4 }, { 33585, 10, -4 }, { 37245, 10, -4 }, { 19925, 10, -4 }, { -21415, 10, -4 }, { -36415, 10, -4 }, { -36415, 10, -4 }, { -36415, 10, -4 }, { 8585, 10, -4 }, { -1415, 10, -4 }, { 13585, 10, -4 }, { 23585, 10, -4 }, { -16415, 10, -4 }, { -21415, 10, -4 }, { -31415, 10, -4 }, { -31415, 10, -4 }, { 14785, 10, -4 }, { -7241, 10, -4 }, { -338, 10, -4 }, { 14662, 10, -4 }, { 7759, 10, -4 }, { 29411, 10, -4 }, { 22509, 10, -4 }, { 26685, 10, -4 }, { -18315, 10, -4 }, { 39785, 10, -4 }, { 42615, 10, -4 }, { -33315, 10, -4 }, { -42615, 10, -4 }, { -33315, 10, -4 }, { -42615, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 12, 16, 17 }, aid2 { 16, 19, 18, 19, 2, 17, 18 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 316, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C073B8020000000000000000000000000000000000002C00 00000000000000018000001E08100820000814A1920231B496481610A040226264808088290122 A0011020366C10851C004468480E4C288B100A4320200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(1R)-1-[(2,6-diaminopyrimidin-4-yl)oxymethyl]-2-hydroxy-e thoxy]methylphosphonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-[(2,6-diamino-4-pyrimidinyl)oxy]-3-hydroxypropan-2 -yl]oxymethylphosphonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-(2,6-diaminopyrimidin-4-yl)oxy-3-hydroxypro pan-2-yl]oxymethylphosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-(2,6-diaminopyrimidin-4-yl)oxy-3-hydroxypropan-2-y l]oxymethylphosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R)-1-[2,6-bis(azanyl)pyrimidin-4-yl]oxy-3-oxidanyl-prop an-2-yl]oxymethylphosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(1R)-1-[(2,6-diaminopyrimidin-4-yl)oxymethyl]-2-hydroxy-e thoxy]methylphosphonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H15N4O6P/c9-6-1-7(12-8(10)11-6)17-3-5(2-13)18-4 -19(14,15)16/h1,5,13H,2-4H2,(H2,14,15,16)(H4,9,10,11,12)/t5-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SDORNFBUOMQVCA-RXMQYKEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -27, 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 "294.07292121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H15N4O6P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "294.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(N=C(N=C1OCC(CO)OCP(=O)(O)O)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(N=C(N=C1OC[C@@H](CO)OCP(=O)(O)O)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 174, 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 "294.07292121" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }