42627262 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 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 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 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 4 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 22 24 27 28 29 30 31 32 33 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 47 47 47 48 48 49 49 50 50 51 52 53 53 53 54 54 55 55 56 57 57 58 58 59 59 59 60 60 61 61 62 63 63 64 64 66 66 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60 99 2 1 62 11 39 61 100 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 7.9692 11.3203 6.2936 13.177 9.4593 9.173 7.5625 14.3808 6.7004 11.9081 4.9856 8.3759 6.8902 10.7326 8.1561 13.3639 5.8869 2.7643 2.5369 13.5837 7.0557 12.1294 8.8828 5.3801 10.5113 7.2072 10.3823 9.2776 14.4853 2.8302 8.6502 17.9494 13.7647 12.1824 5.1482 8.6502 10.1436 15.3514 4.5244 9.5163 16.2174 11.0096 3.9892 12.7417 8.1502 9.1502 7.6949 7.8412 8.1949 8.364 8.6502 9.2776 12.9027 13.5718 13.4027 14.4853 9.738 7.7882 4.4856 3.5075 3.403 4.3165 12.9959 4.8924 9.5163 7.7842 11.0096 10.1436 15.3514 16.2174 7.7842 3.7813 5.4755 11.8756 8.6502 17.0834 11.8756 17.0834 5.6834 4.9402 7.5379 9.7626 7.3572 7.4028 8.5851 7.7652 8.0978 9.2451 12.6805 14.0536 13.7928 14.4529 9.1808 9.9089 7.3575 7.2742 5.1048 3.668 2.883 3.8347 12.5652 12.4819 4.9356 4.2908 6.4294 7.5664 12.7742 7.2473 11.0096 2.1747 16.2174 2 6.5541 5.9362 10.0532 7.2473 12.4126 12.0646 5.3153 16.2174 17.6203 3.5284 6.273 12.7417 13.2786 14.3814 2.3561 2.5652 -2.1641 5.3628 5.0297 -0.4879 3.2696 2.5188 -1.2506 1.7561 -4.9618 1.4426 5.3387 3.3742 -2.8673 0.1394 -3.0777 -3.6345 -5.7982 4.4492 1.9494 3.1529 2.7628 -1.7574 1.9774 -2.5708 6.6175 -3.4824 -0.4757 -7.0432 9.6175 -0.4757 6.1718 5.4673 -9.6175 6.6175 -1.9824 1.0243 -6.683 8.1175 -0.4757 -3.4824 -8.3303 -3.4824 4.0786 4.0786 -1.146 5.0297 -0.28 -1.8892 5.6175 -1.4824 1.8607 1.1175 2.7267 1.5243 3.2696 0.6335 -4.0957 -4.3036 -5.2982 -5.7049 3.6402 -3.1822 7.1175 7.1175 -1.4824 -2.9824 0.0243 1.5243 8.1175 -7.3522 -6.9921 -1.9824 8.6175 1.0243 -2.9824 0.0243 -7.9702 -8.6394 4.1756 4.1756 -0.6261 4.5913 0.2018 -2.0497 5.899 -2.1016 1.2818 0.7273 3.2085 0.9051 2.9978 2.6736 1.0795 0.2868 -4.0633 -3.7048 -4.9605 -6.0951 4.0862 3.2935 -2.5637 -3.0322 4.9239 -3.0589 -0.0522 6.8075 -0.8624 -3.8261 2.1442 -5.4882 2.3138 -6.5772 8.4275 8.4275 -1.6724 3.7695 -1.1408 -1.0958 1.3342 -8.7452 -8.1618 -4.1024 -3.1724 6.107 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 5 5 6 6 5 6 6 5 5 5 6 6 5 8 8 8 8 8 8 8 8 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 45 46 47 48 49 50 51 52 53 54 55 56 59 60 61 62 66 67 70 71 73 74 76 79 65 66 67 68 69 70 72 73 65 75 69 78 68 77 72 80 7 57 9 13 58 15 36 37 10 16 63 38 64 18 19 39 71 74 76 75 79 77 78 80 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03800000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-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-5-(2,4-dioxopyrimidin-1-yl)-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)-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-5-(2,4-dioxo-1-pyrimidinyl)-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>)-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-5-(2,4-dioxopyrimidin-1-yl)-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)-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-5-(2,4-dioxopyrimidin-1-yl)-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)-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-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-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)-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-5-(2,4-diketopyrimidin-1-yl)-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/C36H45N9O31P4/c37-17-1-5-42(33(54)38-17)30-24(52)27(75-78(60,61)67-10-13-21(49)22(50)29(70-13)43-6-2-18(46)39-34(43)55)15(72-30)11-69-80(64,65)76-28-16(73-32(25(28)53)45-8-4-20(48)41-36(45)57)12-68-79(62,63)74-26-14(9-66-77(58)59)71-31(23(26)51)44-7-3-19(47)40-35(44)56/h1-8,13-16,21-32,49-53H,9-12H2,(H8-,37,38,39,40,41,46,47,48,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOPSISCAUPLDES-ROOKQUTLSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -11.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.1250187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H46N9O31P4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.7 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(=O)NC6=O)CO[P+](=O)O)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(=O)NC8=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)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO[P+](=O)O)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=CC(=O)NC8=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.1250187 80 16 16 0 0 0 0 0 1 -1