10147494 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 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 7 7 7 7 7 6 6 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 17 18 21 22 23 24 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 40 41 42 42 43 43 46 46 47 47 48 48 49 49 11 15 17 19 12 16 18 20 15 23 25 52 16 24 26 53 38 40 39 41 34 66 35 67 36 68 37 69 42 43 44 45 76 77 50 51 79 80 52 53 40 44 46 41 45 47 44 50 72 45 51 73 52 53 78 36 38 54 37 39 55 40 56 41 57 42 58 43 59 60 61 62 63 64 65 48 70 49 71 50 74 51 75 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 2 1 1 1 1 1 34 7 36 38 54 1 1 35 8 37 39 55 1 1 36 9 40 34 56 2 1 37 10 41 35 57 2 1 38 5 34 42 58 1 1 39 6 35 43 59 1 1 40 5 29 36 60 1 1 41 6 30 37 61 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 13.2201 6.8909 11.6378 8.4732 16.4661 5.0298 15.8902 3.133 18.0183 2.4608 14.2147 6.3031 17.3797 5.9529 12.2256 7.4787 13.3247 7.6999 13.1156 6.0819 20.8438 4.2208 12.4469 8.5778 10.8288 8.3687 11.4568 9.8745 18.2457 4.2208 19.1117 5.0868 10.0555 16.297 3.7208 17.2751 3.4118 15.797 4.7208 17.3797 4.2208 14.8025 5.3086 18.2457 5.0868 19.1117 3.3548 19.9777 3.3548 19.9777 4.2208 11.0501 9.4677 16.6872 3.1085 17.8539 3.3148 15.5748 5.3332 17.8996 3.6684 14.2452 14.9733 4.7514 5.4795 16.2547 3.3852 17.8894 2 19.1117 2.8179 19.1117 5.6238 20.5147 2.8179 12.8231 7.6351 9.8034 12.382 8.0762 -3.157 -0.339 -2.4525 -1.0435 -4.5001 2.1256 -1.9774 0.3655 -2.4297 2.4346 -3.0524 0.47 -6.0933 3.7133 -3.2615 -1.148 -4.1515 0.2488 -2.1624 -0.9268 -6.0933 6.7133 -1.8647 -2.038 -3.0403 -0.049 -0.7299 -0.0254 -4.5933 3.7133 -6.0933 5.2133 -1.748 -2.8909 1.1745 -3.0988 2.1256 -3.7569 1.1745 -4.0933 2.7133 -3.8615 0.3655 -5.5933 4.2133 -4.0933 4.2133 -4.5933 5.2133 -5.5933 5.7133 -1.6435 -0.939 -2.4091 1.2715 -3.321 2.7379 -4.3358 1.2715 -3.7557 2.9948 -4.1332 -4.4574 0.0937 -0.2305 -1.4758 -0.2009 -1.8232 2.0197 -3.4733 3.9033 -6.7133 5.5233 -4.2833 5.5233 -4.5159 0.8654 -2.3144 -1.2481 -2.4024 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 29 29 30 30 31 31 32 32 34 35 36 37 38 39 40 41 46 47 48 49 44 46 45 47 44 50 45 51 7 8 9 10 42 43 29 30 48 49 50 51 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03800000000000000000000000000122400000204000000000000000000000001E08100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 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]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]carbonylcarbamoyl]phosphinic acid 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]oxy-[[[[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-oxomethyl]amino]-oxomethyl]phosphinic acid 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]oxy-[[[[(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]carbonylcarbamoyl]phosphinic acid 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]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]carbonylcarbamoyl]phosphinic acid 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]oxy-[[[[(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]carbonylcarbamoyl]phosphinic acid 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]oxy-[[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]carbonylcarbamoyl]phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N5O24P4/c26-9-1-3-24(17(32)21-9)15-13(30)11(28)7(46-15)5-44-52(40,41)48-50(36,37)19(34)23-20(35)51(38,39)49-53(42,43)45-6-8-12(29)14(31)16(47-8)25-4-2-10(27)22-18(25)33/h1-4,7-8,11-16,28-31H,5-6H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,21,26,32)(H,22,27,33)(H,23,34,35)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOJYNPDHVKKTFG-NCOIDOBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.99964474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N5O24P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 845.3 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)(C(=O)NC(=O)P(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)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)(C(=O)NC(=O)P(=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)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 431 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 844.99964474 53 8 8 0 0 0 0 0 1 -1