13963847 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 10 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 41 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 9 16 18 6 12 17 19 15 23 24 26 36 38 41 42 35 39 43 47 44 37 80 40 81 49 45 83 46 85 48 89 90 50 52 54 95 96 58 59 61 38 50 51 42 52 53 47 54 55 50 58 87 52 59 91 54 61 93 36 37 62 44 63 38 64 65 40 41 66 42 67 48 68 69 45 49 70 71 72 46 73 47 74 75 76 77 78 79 56 82 57 84 60 86 58 88 59 92 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 37 36 62 2 1 36 4 35 44 63 1 1 37 10 38 35 64 2 1 38 4 29 37 65 1 1 39 7 40 41 66 1 1 40 11 42 39 67 2 1 41 5 39 48 68 1 1 42 5 30 40 69 1 1 43 8 45 49 70 1 1 45 13 46 43 73 2 1 46 14 47 45 74 2 1 47 8 31 46 75 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 94 95 96 6.8909 3.5398 8.7475 5.0298 9.9514 3.133 7.4787 4.7436 6.3031 2.4608 8.9344 3.9465 2.2709 3.7267 9.1543 7.6999 2.6262 6.0819 4.4533 5.9529 10.0559 4.8481 9.6611 8.3408 4.2208 7.834 13.52 8.3122 4.2208 10.9219 5.7142 5.0868 11.7879 6.5802 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 8.5665 3.3587 5.0868 3.3548 10.9219 11.7879 5.7142 6.5802 3.3548 12.654 4.2208 12.654 7.4462 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 8.1358 8.0525 2.928 2.8447 2 8.3448 2.8179 2.0188 11.7879 3.137 6.5802 5.6238 2.8179 7.6351 2.1246 11.7879 13.1909 6.5802 7.9832 9.7259 8.7052 -0.1924 -0.4014 2.6053 2.2722 -0.2387 0.5121 -1.0014 -3.2454 0.6166 2.5812 -2.6182 -1.315 -4.0081 -5.6249 1.6917 0.3954 -0.8082 -0.7802 0.0053 3.86 -3.2333 -6.24 3.012 3.5188 6.86 2.1985 -3.2333 -6.24 3.86 -1.7333 -4.74 5.36 -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 0.8827 -2.124 4.36 4.36 -2.7333 -1.2333 -5.74 -4.24 5.36 -1.7333 5.86 -2.7333 -4.74 -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 1.3287 0.536 -1.678 -2.4707 2.1663 -2.8098 4.05 -4.5745 -0.6133 -5.8164 -3.62 5.67 5.67 1.012 -0.4437 -3.8533 -1.4233 -6.86 -4.43 3.6286 4.0204 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 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 38 39 40 41 42 43 45 46 47 51 53 55 56 57 60 50 51 52 53 54 55 50 58 52 59 54 61 6 44 10 29 7 11 48 30 49 13 14 31 56 57 60 58 59 61 0 Compound Canonicalized 5 2019.01.04 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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(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,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(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<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(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,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(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,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate 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]methyl [(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-(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)22-17(38)16(37)10(54-22)7-52-60(47,48)58-21-12(56-24(19(21)40)33-6-3-15(36)30-27(33)43)9-53-61(49,50)57-20-11(8-51-59(44,45)46)55-23(18(20)39)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 VZBZSEYWAKHXNI-GDDMVZOWSA-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(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=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)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(=O)NC6=O)COP(=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 12 0 0 0 0 0 1 -1