53488404 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 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 8 8 8 8 8 7 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 27 30 31 34 35 36 37 38 39 40 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 59 59 60 60 61 61 61 62 62 63 63 64 65 65 66 67 68 68 68 69 69 70 70 71 71 72 73 73 74 74 75 75 75 76 76 77 77 78 79 79 80 80 81 81 82 82 85 85 88 88 89 89 90 90 92 92 93 93 95 95 99 99 10 14 25 28 9 15 26 29 13 19 30 32 12 22 31 33 27 40 41 58 64 60 66 63 67 56 57 70 72 61 68 71 74 59 131 62 132 75 78 73 65 133 69 134 80 76 139 77 140 141 142 79 147 148 83 84 86 87 91 98 159 100 64 81 83 66 82 84 67 85 86 72 87 88 78 91 92 83 94 84 96 86 97 87 98 149 91 100 151 94 153 154 96 155 156 97 157 158 58 59 101 60 62 102 71 103 64 104 73 105 63 65 106 66 107 74 108 109 67 110 111 112 69 70 113 72 114 79 115 116 117 118 119 120 121 122 76 80 123 77 124 78 125 126 127 128 129 130 89 135 90 136 93 137 95 138 94 143 96 144 99 145 97 146 98 150 100 152 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 1 2 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 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 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 56 9 59 58 101 2 1 57 10 62 60 102 2 1 58 6 56 71 103 1 1 59 16 64 56 104 2 1 60 7 57 73 105 1 1 61 12 65 63 106 2 1 62 17 66 57 107 2 1 63 8 61 74 108 1 1 64 6 43 59 109 1 1 65 20 67 61 110 2 1 66 7 44 62 111 1 1 67 8 45 65 112 1 1 68 13 69 70 113 1 1 69 21 72 68 114 2 1 70 11 68 79 115 1 1 72 11 46 69 118 1 1 75 18 76 80 123 1 1 76 23 77 75 124 2 1 77 24 78 76 125 2 1 78 18 47 77 126 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 7.2571 10.0303 4.3591 8.3548 7.7102 10.7114 4.0848 11.2342 9.6236 6.3061 5.8492 8.7615 3.9523 8.2082 10.4371 11.7992 6.5335 5.5686 4.7658 10.2172 3.2801 7.948 8.0413 6.5856 7.5661 9.1168 7.1224 6.9481 10.9439 3.4455 7.4412 5.2726 9.2683 13.0067 2.8518 11.3387 6.7722 3.732 5.0401 8.7047 7.3035 2 12.4715 4.546 12.2047 5.0401 4.5981 14.1657 3.387 13.0708 5.9062 2.866 15.3246 3.9222 14.8028 10.2114 5.5629 9.9024 11.2114 4.5848 9.756 5.6674 10.256 11.5204 10.4252 4.7539 11.3387 4.5401 4.2311 5.5401 8.9513 5.0401 4.178 9.8493 6.5468 7.0468 6.3776 5.4641 6.1279 6.9535 12.6794 5.2891 13.2146 3.5949 13.0708 12.2047 5.9062 4.1741 13.6304 5.0812 3.732 4.5981 13.9368 14.3736 4.1741 4.1302 13.9368 5.0401 3.732 2.866 10.4929 5.4024 9.8054 11.8238 3.9656 9.5338 5.635 10.6462 11.6174 10.907 4.155 11.8587 3.9278 3.7927 6.1525 9.2424 8.4628 5.5926 3.7473 3.664 9.4186 9.3353 6.1566 7.3844 5.8958 5.4966 5.5707 6.2988 6.9968 6.3519 11.547 7.0704 9.6276 2.8193 12.2186 5.8788 13.0708 3.6372 8.2935 7.1752 8.1726 9.052 13.7593 5.542 5.135 14.4737 2.9439 7.3764 6.4431 3.6372 2.3291 3.732 15.7854 15.4535 3.3326 4.383 14.8028 15.3397 9.0692 1.2657 -1.3568 3.7496 -5.877 3.9587 1.9046 0.2475 -4.2008 -0.4432 1.5748 6.4233 -4.9634 4.6632 0.9567 -2.2703 -0.4432 -0.5889 -8.0165 2.8361 -6.5802 6.7323 -6.7905 -8.7792 -10.3959 2.2168 -1.7635 4.7677 0.3147 -0.95 3.3429 -5.4703 4.1564 -6.2837 -0.0214 -1.1137 -7.1953 8.011 -8.011 11.011 4.0632 3.0452 -11.011 1.6258 -1.4738 -5.6953 8.011 -9.511 1.2657 -2.7609 -7.1953 9.511 -9.511 2.5529 -4.4082 -7.1953 0.3658 0.9056 1.3168 0.3658 1.1135 -4.8589 -0.0889 -3.9929 1.3168 -5.6021 -0.4956 -5.1953 5.4722 6.4233 5.4722 1.6258 7.011 2.0271 -3.0793 -7.8086 -8.6746 -9.4178 -9.011 4.6632 -6.8951 2.604 -2.1429 0.9567 -1.7828 -5.1953 -6.6953 8.511 8.511 2.913 -3.1211 -9.011 -10.511 -5.6953 2.2439 9.511 -3.4301 -6.6953 10.011 -11.011 -10.511 -0.1866 1.5045 1.9292 0.4628 1.146 -5.4377 -0.708 -3.5111 1.9292 -5.9922 -0.6561 -4.8576 5.5692 5.9849 5.5692 2.1733 2.0076 7.2925 2.4731 1.6804 -2.6334 -3.426 -7.3268 -8.1547 -9.808 -9.6302 4.3914 4.0672 -6.2766 -6.7451 -1.0096 -0.2789 -6.7718 6.3174 3.0189 -1.9513 -4.5753 8.201 -9.3456 -10.5875 2.3457 -2.3801 3.5195 -3.5359 -10.821 -5.3853 3.7073 -4.8536 9.821 9.821 -9.201 -11.631 2.138 3.1594 -4.5998 -4.8231 -7.8153 -6.8853 3.5616 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 5 5 6 6 6 5 5 5 6 6 5 5 5 6 6 6 5 5 6 8 8 8 8 8 8 8 8 8 8 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 75 76 77 78 81 82 85 88 89 90 92 93 95 99 81 83 82 84 85 86 87 88 91 92 83 94 84 96 86 97 87 98 91 100 9 10 71 16 73 12 17 74 43 20 44 45 13 21 79 46 80 23 24 47 89 90 93 95 94 96 99 97 98 100 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 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-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-oxo-phosphonium 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-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxy-oxophosphonium 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-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-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-[[(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-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium 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-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium 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-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-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]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-oxidanylidene-phosphanium 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-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H58N13O37P5/c46-21-1-6-54(41(67)49-21)37-29(64)33(93-97(74,75)83-12-16-26(61)27(62)36(87-16)57-9-4-24(59)52-44(57)70)18(89-37)14-85-99(78,79)95-35-20(91-39(31(35)66)56-8-3-23(48)51-43(56)69)15-86-100(80,81)94-34-19(90-38(30(34)65)55-7-2-22(47)50-42(55)68)13-84-98(76,77)92-32-17(11-82-96(72)73)88-40(28(32)63)58-10-5-25(60)53-45(58)71/h1-10,16-20,26-40,61-66H,11-15H2,(H12-,46,47,48,49,50,51,52,53,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t16-,17-,18-,19-,20-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWXVHBSTXZDPEY-PBHKDVFFSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -15.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1528.1822898 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H59N13O37P5+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1528.9 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)CO[P+](=O)O)OP(=O)(O)OCC5C(C(C(O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OCC9C(C(C(O9)N1C=CC(=O)NC1=O)O)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)CO[P+](=O)O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=CC(=NC6=O)N)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=CC(=NC8=O)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=CC(=O)NC1=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 712 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1528.1822898 100 20 20 0 0 0 0 0 1 -1