71459959 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 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 19 20 23 24 27 28 32 33 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 45 45 46 47 48 48 49 49 51 51 53 53 54 54 55 55 13 17 19 21 14 18 20 22 17 25 27 29 18 26 28 30 25 31 32 34 26 31 33 35 44 46 45 47 40 70 41 71 42 72 43 73 48 49 50 52 80 81 56 57 82 83 84 85 46 50 51 47 52 53 50 56 76 52 57 78 42 44 58 43 45 59 46 60 47 61 48 62 49 63 64 65 66 67 68 69 54 74 55 75 56 77 57 79 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 40 9 42 44 58 1 1 41 10 45 43 59 2 1 42 11 46 40 60 2 1 43 12 41 47 61 1 1 44 7 40 48 62 1 1 45 8 49 41 63 2 1 46 7 36 42 64 1 1 47 8 43 37 65 2 1 1 5 255 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 6.8909 14.8025 8.4732 13.2201 10.0555 11.6378 5.0298 18.0484 3.133 17.4725 2.4608 19.6006 6.3031 15.797 5.9529 18.962 7.4787 13.8079 7.6999 14.907 6.0819 14.6979 4.2208 22.4261 9.4677 12.6324 8.5778 14.0292 8.3687 12.4111 10.6433 10.8645 11.7424 9.2465 11.5333 4.2208 19.828 5.0868 20.694 3.7208 17.8793 3.4118 18.8574 4.7208 17.3793 4.2208 18.962 5.3086 16.3848 5.0868 3.3548 19.828 20.694 3.3548 21.56 4.2208 21.56 3.1085 17.2601 3.3148 18.697 5.3332 17.1571 3.6684 18.9295 4.7514 5.4795 15.8275 16.5557 3.3852 17.837 2 19.4717 2.8179 20.694 5.6238 2.8179 20.694 22.097 7.6351 14.4054 8.0762 13.9644 10.7997 11.2408 0.0132 -3.5092 -0.6913 -2.8047 -1.3958 -2.1002 2.4778 -4.8523 0.7177 -2.3296 2.7868 -2.7819 0.8222 -3.4047 4.0656 -6.4456 -0.7958 -3.6137 0.601 -4.5037 -0.5746 -2.5147 7.0656 -6.4456 -0.5867 -1.9957 -1.6858 -2.2169 0.3033 -3.3925 -2.2048 -0.808 -3.0948 -1.9835 -1.1057 4.0656 -4.9456 5.5656 -6.4456 1.5267 -3.2432 2.4778 -3.4511 1.5267 -4.1092 3.0656 -4.4456 0.7177 -4.2137 4.5656 4.5656 -5.9456 -4.4456 5.5656 -4.9456 6.0656 -5.9456 1.6237 -3.2107 3.0902 -2.8522 1.6237 -4.688 3.347 -5.0647 0.4459 0.1217 -4.4855 -4.8097 0.1513 -1.828 2.372 -2.1755 4.2556 -3.8256 5.8756 5.8756 -7.0656 -4.6356 1.2176 -4.8682 -2.0502 -1.6003 -0.1914 -3.4592 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 36 36 37 37 38 38 39 39 40 41 42 43 44 45 46 47 51 53 54 55 50 51 52 53 50 56 52 57 9 10 11 12 48 49 36 37 54 55 56 57 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[[[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H28N4O29P6/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(45-15)5-43-52(31,32)47-54(35,36)49-56(39,40)51-57(41,42)50-55(37,38)48-53(33,34)44-6-8-12(26)14(28)16(46-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,19,23,29)(H,20,24,30)/t7-,8+,11-,12+,13-,14+,15-,16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MHMPIASZRJDSQE-WWMDGMSNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 949.9264929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N4O29P6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 950.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@@H]([C@H](O3)N4C=CC(=O)NC4=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 487 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 949.9264929 57 8 8 0 0 0 0 0 1 -1