71459956 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 56 56 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 55 84 85 60 61 86 87 88 89 90 50 54 56 51 55 57 54 60 80 55 61 81 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 82 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 48 46 62 2 1 45 11 47 49 63 1 1 46 12 44 50 64 1 1 47 13 51 45 65 2 1 48 8 52 44 66 2 1 49 9 45 53 67 1 1 50 8 46 40 68 2 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 16.3848 6.8909 14.8025 8.4732 13.2201 10.0555 11.6378 19.5549 5.0298 17.2948 3.133 19.0549 2.4608 16.9725 6.3031 20.2797 5.9529 15.797 7.4787 17.1938 7.6999 15.5757 6.0819 23.6681 4.2208 13.8079 9.4677 14.907 8.5778 14.6979 8.3687 12.6324 10.6433 14.0292 10.8645 12.4111 9.2465 11.7424 11.5333 20.8149 4.2208 21.9739 5.0868 18.2458 3.7208 19.0549 3.4118 18.5549 4.7208 19.8639 4.2208 17.9671 5.3086 21.0228 5.0868 21.5581 3.3548 22.5091 3.3548 22.717 4.2208 18.1488 3.1085 19.6073 3.3148 18.8363 5.3332 20.3023 3.6684 18.5243 17.7962 4.7514 5.4795 17.1659 3.3852 18.5179 2 21.4292 2.8179 22.1028 5.6238 22.9699 2.8179 17.129 7.6351 14.4054 8.0762 13.9644 10.7997 11.2408 -3.306 0.9209 -2.6016 0.2164 -1.8971 -0.4881 -1.1926 -4.8195 3.3854 -6.0796 1.6254 -7.3584 3.6945 -4.1151 1.7299 -7.7269 4.9732 -2.497 0.1119 -2.7183 1.5087 -3.8938 0.3331 -7.0067 7.9732 -2.7061 0.3209 -3.5961 -0.7781 -1.607 1.2109 -1.088 -1.2971 -1.3093 0.0997 -2.4848 -1.0759 -2.1871 -0.1981 -6.0796 4.9732 -7.3668 6.4732 -5.7706 2.4344 -6.3584 3.3854 -4.8195 2.4344 -5.7706 3.9732 -4.0105 1.6254 -7.0578 5.4732 -5.4105 5.4732 -5.7195 6.4732 -6.6976 6.9732 -6.383 2.5314 -6.6399 3.9978 -4.2671 2.5314 -5.3322 4.2547 -3.7387 -3.4146 1.3536 1.0294 -6.6861 1.059 -7.6684 3.2796 -4.804 5.1632 -7.9732 6.7832 -5.3046 6.7832 -2.1016 2.1253 -3.9605 -1.1426 -0.6927 0.7163 -2.5515 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 40 40 41 41 42 42 43 43 44 45 46 47 48 49 50 51 56 57 58 59 54 56 55 57 54 60 55 61 10 11 12 13 52 53 40 41 58 59 60 61 0 Compound Canonicalized 5 2021.05.07 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 [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[[[(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]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 [[(2S,3R,4S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-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>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] [[[[[[(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]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[[(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]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2S,3R,4S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[[[[(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]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+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KUEVKDRCJQJOTF-WWMDGMSNSA-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