46876814 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 91 92 93 94 95 96 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 7 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 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 17 20 21 22 23 24 25 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 39 39 39 40 40 41 42 42 43 43 43 44 44 45 45 46 46 47 48 48 49 49 51 51 53 53 55 55 56 56 57 57 60 60 7 10 16 18 6 12 17 19 15 23 24 26 37 38 41 42 35 39 43 47 36 80 45 40 81 49 44 84 46 85 48 89 92 50 52 54 95 96 58 59 61 38 50 51 41 52 53 47 54 55 50 58 87 52 59 90 54 61 93 36 38 62 37 63 45 64 65 40 41 66 42 67 68 48 69 44 49 70 46 71 72 73 47 74 75 76 77 78 79 56 82 57 83 60 86 58 88 59 91 61 94 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 1 1 1 1 1 1 1 2 2 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 35 6 38 36 62 2 1 36 9 35 37 63 1 1 37 4 36 45 64 1 1 38 4 29 35 65 3 1 39 7 41 40 66 2 1 40 11 39 42 67 1 1 41 5 30 39 68 3 1 42 5 40 48 69 1 1 43 8 44 49 70 1 1 44 13 46 43 71 2 1 46 14 47 44 74 2 1 47 8 31 46 75 3 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 91 92 93 94 95 96 12.4478 7.2744 17.9456 10.5867 15.6127 8.0176 13.0355 4.9416 8.6899 11.86 14.1233 6.5313 3.4522 2.3644 17.2024 13.2568 6.6053 11.6387 7.9436 11.5097 16.1855 2.126 18.6887 18.6147 9.7777 17.2764 13.8675 3.1964 9.7777 14.4913 3.8202 10.6437 15.0265 2.6612 8.9686 9.2777 10.2777 9.7777 14.0301 14.5301 14.6992 15.5082 4.8371 3.859 10.8654 3.359 4.0281 16.2514 5.5802 10.6437 8.9116 15.2344 13.5402 2.8691 4.5633 8.9116 13.3323 9.7777 14.0755 4.3554 3.4043 8.5302 9.5591 10.89 10.3301 13.6924 14.9202 14.1003 16.087 5.4159 3.2398 10.3082 11.0363 3.1368 4.5099 16.5424 15.7628 5.8713 5.0917 8.942 14.4878 8.3747 13.0795 2.8356 2 5.153 11.1806 8.3747 13.192 15.4873 12.7427 6.7969 2.0715 4.8162 19.2784 19.2211 -0.8461 1.2584 0.1368 1.6185 -1.887 1.9275 -1.6551 -0.7654 -0.1416 -0.037 0.229 0.5893 1.3506 -0.5335 -0.5323 -0.2583 2.0015 -1.4338 0.5152 3.2063 -3.632 -1.7902 0.8059 -0.6063 6.2063 0.88 -6.2063 -5.0847 3.2063 -3.2718 -2.1503 4.7063 -4.9191 -3.4374 1.6185 0.6674 0.6674 2.2063 -1.5506 -0.6845 -2.2937 -0.8924 0.2291 0.4371 -0.1416 -0.429 -1.1721 -0.2233 0.8983 3.7063 3.7063 -3.941 -3.5809 -2.4593 -2.8194 4.7063 -4.559 5.2063 -5.2281 -3.7975 -4.1066 1.1801 0.115 0.7644 2.4878 -1.0306 -0.2027 -2.4542 -1.1146 0.007 0.4695 -0.4134 -0.7376 -1.0078 -1.5623 0.3241 0.1584 1.4457 1.28 -0.708 0.7306 3.3963 -3.166 1.4154 -0.0319 -2.6278 5.0163 5.0163 0.3583 -5.334 -4.7506 2.5912 -3.629 -4.2124 0.6143 -0.4774 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 3 6 6 3 5 5 6 6 3 8 8 8 8 8 8 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 38 39 40 41 42 43 44 46 47 51 53 55 56 57 60 50 51 52 53 54 55 50 58 52 59 54 61 6 9 45 29 7 11 30 48 49 13 14 31 56 57 60 58 59 61 0 Compound Canonicalized 5 2010.09.10 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl [(3R,4R,5R)-2-(2,4-dioxo-1-pyrimidinyl)-5-[[[(3R,4R,5R)-2-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-5-(phosphonooxymethyl)-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] 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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-[[(2R,3S,4R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [(3R,4R,5R)-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(3R,4R,5R)-2-(2,4-diketopyrimidin-1-yl)-5-[[[(3R,4R,5R)-2-(2,4-diketopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H35N6O25P3/c34-13-1-4-31(25(41)28-13)22-19(40)16(37)10(54-22)8-52-60(47,48)58-21-18(39)12(56-24(21)33-6-3-15(36)30-27(33)43)9-53-61(49,50)57-20-17(38)11(7-51-59(44,45)46)55-23(20)32-5-2-14(35)29-26(32)42/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,28,34,41)(H,29,35,42)(H,30,36,43)(H2,44,45,46)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22?,23?,24?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWPYWHYTCXAQCC-JRXXYSHDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 936.08647162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35N6O25P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 936.5 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)OC3C(C(OC3N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(C(OC5N6C=CC(=O)NC6=O)COP(=O)(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)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@@H]([C@H](OC3N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@@H]([C@H](OC5N6C=CC(=O)NC6=O)COP(=O)(O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 435 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 936.08647162 61 12 9 3 0 0 0 0 1 -1