51358601 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 15 15 15 15 15 15 11 11 11 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 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 7 1 8 1 9 1 13 -1 14 -1 15 -1 16 -1 17 -1 18 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 11 11 12 12 13 14 15 16 17 18 19 20 21 22 23 24 28 29 30 34 35 36 37 38 39 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 62 63 64 64 65 65 66 66 67 67 68 68 69 69 73 73 74 74 75 75 19 25 28 31 20 26 29 32 21 27 30 33 25 34 35 40 26 36 37 41 27 38 39 42 52 61 53 62 54 63 55 56 57 58 59 60 64 65 66 70 71 72 109 110 111 112 113 114 115 116 117 61 67 70 62 68 71 63 69 72 70 76 71 77 72 78 76 103 104 77 105 106 78 107 108 55 64 79 56 65 80 57 66 81 58 82 59 83 60 84 61 85 62 86 63 87 88 89 90 91 92 93 94 95 96 73 97 74 98 75 99 76 100 77 101 78 102 1 1 1 2 1 1 1 2 1 1 1 2 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 2 2 2 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 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 52 10 64 55 79 2 1 53 11 65 56 80 2 1 54 12 57 66 81 1 1 55 13 52 58 82 1 1 56 14 53 59 83 1 1 57 15 60 54 84 2 1 58 16 55 61 85 1 1 59 17 56 62 86 1 1 60 18 63 57 87 2 1 61 10 58 43 88 2 1 62 11 59 44 89 2 1 63 12 45 60 90 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 15.2879 15.2879 5.1733 16.8702 16.8702 6.7556 0 10.1146 10.1146 13.4268 13.4268 3.3122 11.53 11.53 1.4154 10.8577 10.8577 0.7431 14.7001 14.7001 4.5855 14.3498 14.3498 4.2353 15.8757 15.8757 5.7611 16.0969 16.0969 5.9823 14.4789 14.4789 4.3643 17.8647 16.9747 17.8647 16.9747 7.7501 6.8602 16.7657 16.7657 6.6511 12.6178 12.6178 2.5032 13.4838 13.4838 3.3692 12.6178 12.6178 2.5032 13.1178 13.1178 3.0032 12.1178 12.1178 2.0032 11.8088 11.8088 1.6942 12.6178 12.6178 2.5032 13.7056 13.7056 3.591 11.7518 11.7518 1.6372 13.4838 13.4838 3.3692 11.7518 11.7518 1.6372 12.6178 12.6178 2.5032 13.7302 13.7302 3.6156 12.3993 11.5054 1.3908 11.3704 11.7118 1.2558 13.1702 12.0654 1.9508 13.1483 13.8765 13.1483 13.8765 3.0338 3.7619 11.2148 11.2148 1.1003 11.2148 11.2148 1.1003 12.0808 13.1547 12.0808 13.1547 1.9663 3.0402 16.0321 16.0321 5.9175 18.2291 16.4731 18.2291 16.4731 8.1146 6.3586 13.4892 2.0634 7.7763 12.7847 1.359 7.0718 9.8808 15.5937 4.1679 15.9538 4.528 10.2409 14.1937 2.7679 8.4808 16.2628 4.837 10.5499 14.2982 2.8724 8.5854 17.5416 6.1158 11.8287 12.6802 1.2544 6.9673 14.077 2.6512 8.3641 12.9014 1.4756 7.1885 12.8893 11.7902 1.4635 0.3644 7.1764 6.0773 13.7793 2.3535 8.0664 17.5416 6.1158 11.8287 19.0416 7.6158 13.3287 20.5416 9.1158 14.8287 15.0027 3.5769 9.2898 15.0027 3.5769 9.2898 15.9538 4.528 10.2409 16.5416 5.1158 10.8287 14.1937 2.7679 8.4808 18.0416 6.6158 12.3287 18.0416 6.6158 12.3287 19.0416 7.6158 13.3287 19.5416 8.1158 13.8287 15.0997 3.6739 9.3868 14.4503 3.6739 9.3868 15.5154 5.1404 9.8025 16.823 5.3973 11.1102 13.9219 13.5977 2.4961 2.1719 8.209 7.8848 17.7316 6.3058 12.0187 19.3516 7.9258 13.6387 20.8516 20.8516 9.4258 9.4258 15.1387 15.1387 14.6936 3.2678 8.9807 12.3877 11.4258 0.9619 0 6.6748 5.7129 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 6 5 6 6 5 5 5 6 8 8 8 8 8 8 43 43 44 44 45 45 46 46 47 47 48 48 52 53 54 55 56 57 58 59 60 61 62 63 67 68 69 73 74 75 67 70 68 71 69 72 70 76 71 77 72 78 64 65 66 13 14 15 16 17 18 43 44 45 73 74 75 76 77 78 -3 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE33800000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400510A840226674808000010002000800001800108300020080000E0000071602120000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2S,3S,4R,5S)-2-(4-amino-2-oxo-pyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3,4-diolate;(2R,3R,4S,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3,4-diolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2S,3S,4R,5S)-2-(4-amino-2-oxo-1-pyrimidinyl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate;(2R,3R,4S,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate;(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2S,3S,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate;(2R,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2S,3S,4R,5S)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate;(2R,3R,4S,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolane-3,4-diolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2S,3S,4R,5S)-2-(4-amino-2-keto-pyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3,4-diolate;(2R,3R,4S,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3,4-diolate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/3C9H13N3O11P2.3Na/c3*10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;;/h3*1-2,4,6-8H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;;/q3*-2;3*+1/t3*4-,6-,7-,8-;;;/m100.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEPUZZKRVLDFGJ-GVPUNHPKSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1271.9769045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H39N9Na3O33P6-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1272.5 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)OP(=O)(O)O)[O-])[O-].C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)[O-])[O-].C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)[O-])[O-].[Na+].[Na+].[Na+] 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)OP(=O)(O)O)[O-])[O-].C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)O)[O-])[O-].C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)O)[O-])[O-].[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1271.9769045 78 12 12 0 0 0 0 0 6 -1