PC-Compound ::= { id { id cid 439153 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 12, 13, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 38, 39, 39, 40, 40, 40, 41, 44 }, aid2 { 9, 11, 12, 14, 10, 11, 13, 15, 26, 27, 30, 31, 24, 57, 25, 58, 28, 59, 29, 60, 32, 33, 68, 69, 43, 27, 34, 36, 31, 35, 37, 36, 38, 34, 44, 42, 44, 42, 70, 71, 43, 72, 73, 25, 26, 45, 27, 46, 32, 47, 48, 29, 30, 49, 31, 50, 33, 51, 52, 53, 54, 55, 56, 38, 39, 61, 62, 41, 63, 42, 40, 43, 41, 64, 65, 66, 67 }, 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, double, 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, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 5, top 25, bottom 26, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 27, bottom 24, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 3, top 24, bottom 32, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 17, bottom 25, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 7, top 29, bottom 30, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 8, top 31, bottom 28, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 33, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 4, top 18, bottom 29, below 52, 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 }, conformers { { x { { 50474, 10, -4 }, { 54104, 10, -4 }, { 44026, 10, -4 }, { 74382, 10, -4 }, { 67523, 10, -4 }, { 67485, 10, -4 }, { 53248, 10, -4 }, { 72108, 10, -4 }, { 53548, 10, -4 }, { 60809, 10, -4 }, { 474, 10, -2 }, { 5999, 10, -3 }, { 46685, 10, -4 }, { 40958, 10, -4 }, { 61524, 10, -4 }, { 108286, 10, -4 }, { 46783, 10, -4 }, { 88251, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 121178, 10, -4 }, { 59422, 10, -4 }, { 59405, 10, -4 }, { 49917, 10, -4 }, { 49889, 10, -4 }, { 62377, 10, -4 }, { 71046, 10, -4 }, { 64439, 10, -4 }, { 78466, 10, -4 }, { 46844, 10, -4 }, { 57735, 10, -4 }, { 3732, 10, -3 }, { 94929, 10, -4 }, { 52619, 10, -4 }, { 91357, 10, -4 }, { 3732, 10, -3 }, { 104714, 10, -4 }, { 107821, 10, -4 }, { 101142, 10, -4 }, { 2866, 10, -3 }, { 111393, 10, -4 }, { 2, 10, 0 }, { 58463, 10, -4 }, { 64934, 10, -4 }, { 43795, 10, -4 }, { 54266, 10, -4 }, { 57552, 10, -4 }, { 76838, 10, -4 }, { 66651, 10, -4 }, { 82359, 10, -4 }, { 43035, 10, -4 }, { 41364, 10, -4 }, { 53926, 10, -4 }, { 52256, 10, -4 }, { 73182, 10, -4 }, { 73154, 10, -4 }, { 52611, 10, -4 }, { 67099, 10, -4 }, { 93003, 10, -4 }, { 58819, 10, -4 }, { 87217, 10, -4 }, { 11329, 10, -3 }, { 111646, 10, -4 }, { 103069, 10, -4 }, { 14631, 10, -4 }, { 6459, 10, -3 }, { 40785, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 125318, 10, -4 }, { 123104, 10, -4 } }, y { { 6813, 10, -4 }, { 23749, 10, -4 }, { -27718, 10, -4 }, { 47042, 10, -4 }, { -16881, 10, -4 }, { -38637, 10, -4 }, { 61973, 10, -4 }, { 72818, 10, -4 }, { -2703, 10, -4 }, { 31169, 10, -4 }, { 16329, 10, -4 }, { 9887, 10, -4 }, { 30453, 10, -4 }, { 374, 10, -3 }, { 17045, 10, -4 }, { 35904, 10, -4 }, { -45324, 10, -4 }, { 58233, 10, -4 }, { -61418, 10, -4 }, { -43371, 10, -4 }, { -58371, 10, -4 }, { -73371, 10, -4 }, { 47471, 10, -4 }, { -22745, 10, -4 }, { -32745, 10, -4 }, { -19638, 10, -4 }, { -35819, 10, -4 }, { 5789, 10, -3 }, { 62875, 10, -4 }, { 48105, 10, -4 }, { 56171, 10, -4 }, { -10122, 10, -4 }, { 40685, 10, -4 }, { -48371, 10, -4 }, { 5079, 10, -3 }, { -53371, 10, -4 }, { 67738, 10, -4 }, { -58371, 10, -4 }, { 52852, 10, -4 }, { 62357, 10, -4 }, { 698, 10, -2 }, { -63371, 10, -4 }, { 45409, 10, -4 }, { -48371, 10, -4 }, { -1662, 10, -3 }, { -2994, 10, -3 }, { -18658, 10, -4 }, { -4021, 10, -3 }, { 53996, 10, -4 }, { 65087, 10, -4 }, { 42313, 10, -4 }, { 51346, 10, -4 }, { -523, 10, -3 }, { -13024, 10, -4 }, { 45577, 10, -4 }, { 37784, 10, -4 }, { -19413, 10, -4 }, { -36125, 10, -4 }, { 6814, 10, -3 }, { 76471, 10, -4 }, { 44897, 10, -4 }, { -53371, 10, -4 }, { 72353, 10, -4 }, { 59437, 10, -4 }, { 67236, 10, -4 }, { 75693, 10, -4 }, { -45271, 10, -4 }, { 573, 10, -3 }, { 28548, 10, -4 }, { -76471, 10, -4 }, { -76471, 10, -4 }, { 42857, 10, -4 }, { 53364, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic }, aid1 { 17, 17, 19, 19, 20, 20, 21, 21, 24, 25, 26, 27, 28, 29, 30, 31, 34, 38 }, aid2 { 34, 36, 36, 38, 34, 44, 42, 44, 5, 6, 32, 17, 7, 8, 33, 18, 38, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 123, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 19 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BBC030000000000000000000000000001624480002C4000 00000000005801F800001E00100820000C1CE1970605F0BF4C1710A8432777748080802D3112A0 09502128545883581240C9401E44080F8002D300E0F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahyd rofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran- 2-yl]methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolan yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-2-oxolanyl]methy l hydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2- yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methy l hydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis( oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran- 2-yl]methyl hydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21 -16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)2 7-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33) (H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "BOPGDPNILDQYTO-NNYOXOHSSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { -57, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 665124772, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H29N7O14P2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 665440984, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3 )N4C=NC5=C4N=CN=C5N)O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP( =O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 318, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 665124772, 10, -6 } } }, count { heavy-atom 44, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }