71721776 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 90 15 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 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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 20 21 24 25 28 29 34 35 38 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 49 49 50 51 52 52 53 53 55 55 57 57 58 58 59 59 14 18 20 22 15 19 21 23 18 26 28 30 19 27 29 31 26 32 34 36 27 33 35 37 32 33 38 39 48 50 49 51 44 74 45 75 46 76 47 77 52 53 54 56 84 85 60 61 86 87 88 89 90 50 54 55 51 56 57 54 60 80 56 61 82 46 48 62 47 49 63 50 64 51 65 52 66 53 67 68 69 70 71 72 73 58 78 59 79 60 81 61 83 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 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 1 2 1 2 1 1 1 1 1 44 10 46 48 62 1 1 45 11 47 49 63 1 1 46 12 50 44 64 2 1 47 13 51 45 65 2 1 48 8 44 52 66 1 1 49 9 45 53 67 1 1 50 8 40 46 68 1 1 51 9 41 47 69 1 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 86 87 88 89 90 6.8909 16.3848 8.4732 14.8025 10.0555 13.2201 11.6378 5.0298 19.5549 3.133 17.2948 2.4608 19.0549 6.3031 16.9725 5.9529 20.2797 7.4787 15.797 7.6999 17.1938 6.0819 15.5757 4.2208 23.6681 9.4677 13.8079 8.5778 14.907 8.3687 14.6979 10.6433 12.6324 10.8645 14.0292 9.2465 12.4111 11.7424 11.5333 4.2208 20.8149 5.0868 21.9739 3.7208 18.2458 3.4118 19.0549 4.7208 18.5549 4.2208 19.8639 5.3086 17.9671 5.0868 3.3548 21.0228 21.5581 3.3548 22.5091 4.2208 22.717 3.1085 18.1488 3.3148 19.6073 5.3332 18.8363 3.6684 20.3023 4.7514 5.4795 18.5243 17.7962 3.3852 17.1659 2 18.5179 2.8179 21.4292 5.6238 2.8179 22.1028 22.9699 7.6351 17.129 8.0762 14.4054 10.7997 13.9644 11.2408 0.9209 -3.306 0.2164 -2.6016 -0.4881 -1.8971 -1.1926 3.3854 -4.8195 1.6254 -6.0796 3.6945 -7.3584 1.7299 -4.1151 4.9732 -7.7269 0.1119 -2.497 1.5087 -2.7183 0.3331 -3.8938 7.9732 -7.0067 0.3209 -2.7061 -0.7781 -3.5961 1.2109 -1.607 -1.2971 -1.088 0.0997 -1.3093 -1.0759 -2.4848 -2.1871 -0.1981 4.9732 -6.0796 6.4732 -7.3668 2.4344 -5.7706 3.3854 -6.3584 2.4344 -4.8195 3.9732 -5.7706 1.6254 -4.0105 5.4732 5.4732 -7.0578 -5.4105 6.4732 -5.7195 6.9732 -6.6976 2.5314 -6.383 3.9978 -6.6399 2.5314 -4.2671 4.2547 -5.3322 1.3536 1.0294 -3.7387 -3.4146 1.059 -6.6861 3.2796 -7.6684 5.1632 -4.804 6.7832 6.7832 -7.9732 -5.3046 2.1253 -2.1016 -1.1426 -3.9605 0.7163 -0.6927 -2.5515 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 40 40 41 41 42 42 43 43 44 45 46 47 48 49 50 51 55 57 58 59 54 55 56 57 54 60 56 61 10 11 12 13 52 53 40 41 58 59 60 61 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 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 bis[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-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 bis[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[[(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]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-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 bis[[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H29N4O32P7/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(47-15)5-45-55(31,32)49-57(35,36)51-59(39,40)53-61(43,44)54-60(41,42)52-58(37,38)50-56(33,34)46-6-8-12(26)14(28)16(48-8)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,43,44)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUEVKDRCJQJOTF-NCOIDOBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1029.8928237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H29N4O32P7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1030.2 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)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)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 2021.05.07 533 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1029.8928237 61 8 8 0 0 0 0 0 1 -1