56965949 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 15 15 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 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 1 2 2 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 37 37 38 39 39 39 40 40 41 41 42 42 43 44 44 45 45 47 47 48 48 50 50 52 52 54 54 55 55 5 10 15 17 7 9 16 18 32 34 37 38 31 39 43 35 33 76 40 44 36 77 41 79 42 80 45 85 86 87 46 49 51 53 34 46 47 38 48 49 43 50 51 46 53 83 49 56 51 57 56 90 91 57 92 93 32 33 58 40 59 34 60 61 36 37 62 38 63 45 64 65 41 44 66 67 68 42 69 43 70 71 72 73 74 75 52 78 54 81 55 82 53 84 56 88 57 89 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 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 31 5 33 32 58 2 1 32 3 31 40 59 1 1 33 8 34 31 60 2 1 34 3 23 33 61 1 1 35 7 36 37 62 1 1 36 11 38 35 63 2 1 37 4 35 45 64 1 1 38 4 24 36 65 1 1 39 6 41 44 66 1 1 41 12 42 39 69 2 1 42 13 43 41 70 2 1 43 6 25 42 71 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 91 92 93 3.5398 6.8909 5.0298 9.9514 3.133 4.7436 7.4787 2.4608 6.3031 3.9465 8.9344 2.2709 3.7267 9.1543 2.6262 7.6999 4.4533 6.0819 5.9529 10.0559 4.8481 4.2208 4.2208 10.9219 5.7142 5.0868 11.7879 6.5802 13.52 8.3122 3.7208 4.7208 3.4118 4.2208 8.4732 9.1424 8.9732 10.0559 3.7655 5.3086 3.2655 3.9346 4.8481 3.3587 8.5665 5.0868 3.3548 11.7879 10.9219 6.5802 5.7142 3.3548 4.2208 12.654 7.4462 12.654 7.4462 3.1085 5.3332 3.3148 3.6684 8.1356 8.5435 9.3634 10.0235 4.1556 4.7514 5.4795 2.9278 4.4164 4.8157 2.928 2.8447 8.1358 8.0525 2 8.3448 2.8179 2.0188 3.137 11.7879 6.5802 5.6238 2.8179 8.9021 2.1246 7.6351 13.1909 7.9832 14.0569 13.52 8.3122 8.8492 -0.4014 -0.1924 2.2722 -0.2387 0.5121 -3.2454 -1.0014 2.5812 0.6166 -1.315 -2.6182 -4.0081 -5.6249 1.6917 -0.8082 0.3954 0.0053 -0.7802 3.86 -3.2333 -6.24 6.86 3.86 -1.7333 -4.74 5.36 -3.2333 -6.24 -3.2333 -6.24 1.3211 1.3211 2.2722 2.86 -0.8969 -1.64 -0.0308 -1.2333 -3.0375 0.5121 -3.9036 -4.6467 -4.24 -2.124 0.8827 4.36 4.36 -1.2333 -2.7333 -4.24 -5.74 5.36 5.86 -1.7333 -4.74 -2.7333 -5.74 1.4181 1.4181 2.8846 3.1414 -0.3769 -1.8005 0.451 -1.8524 -2.5557 0.2403 -0.0839 -3.3836 -5.0369 -4.8591 -1.678 -2.4707 1.3287 0.536 2.1663 -2.8098 4.05 -4.5745 -5.8164 -0.6133 -3.62 5.67 5.67 2.2581 -0.4437 1.012 -1.4233 -4.43 -2.9233 -3.8533 -6.86 -5.93 8 8 8 8 8 8 8 8 8 8 8 8 5 6 5 6 6 6 5 5 5 6 6 5 8 8 8 8 8 8 23 23 24 24 25 25 26 26 27 27 28 28 31 32 33 34 35 36 37 38 39 41 42 43 47 48 50 52 54 55 46 47 48 49 50 51 46 53 49 56 51 57 5 40 8 23 7 11 45 24 44 12 13 25 52 54 55 53 56 57 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371F07BFE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)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,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-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<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H36N8O20P2/c28-13-1-4-33(25(42)30-13)22-17(39)16(38)11(52-22)8-49-56(45,46)55-21-12(53-24(19(21)41)35-6-3-15(37)32-27(35)44)9-50-57(47,48)54-20-10(7-36)51-23(18(20)40)34-5-2-14(29)31-26(34)43/h1-6,10-12,16-24,36,38-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,30,42)(H2,29,31,43)(H,32,37,44)/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 FEXSGKNYDSPYIO-GDDMVZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 854.15210956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N8O20P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 854.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 854.15210956 57 12 12 0 0 0 0 0 1 -1