71723616 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 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 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 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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 18 19 22 23 26 27 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 45 45 46 46 47 48 49 49 50 50 52 52 54 54 55 55 56 56 12 16 18 20 13 17 19 21 16 24 26 28 17 25 27 29 24 25 30 31 45 47 46 48 41 71 42 72 43 73 44 74 49 50 51 53 81 82 57 58 83 84 85 47 51 52 48 53 54 51 57 77 53 58 79 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 43 45 59 44 46 60 47 61 48 62 49 63 50 64 65 66 67 68 69 70 55 75 56 76 57 78 58 80 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 2 2 1 1 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 1 1 2 1 2 1 1 1 1 1 41 8 43 45 59 1 1 42 9 44 46 60 1 1 43 10 47 41 61 2 1 44 11 48 42 62 2 1 45 6 41 49 63 1 1 46 7 42 50 64 1 1 47 6 32 43 65 1 1 48 7 33 44 66 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 7.9648 14.294 9.5471 12.7117 11.1294 6.1037 17.4641 4.2069 15.204 3.5346 16.9641 7.377 14.8818 7.0268 18.1889 8.5526 13.7062 8.7738 15.103 7.1558 13.485 5.2947 21.5774 10.5416 11.7172 9.6516 12.8162 9.4426 12.6072 11.9384 10.3204 5.2947 18.7242 6.1607 19.8832 12.3256 12.3256 24.1143 0.5369 12.3256 4.7947 16.1551 4.4857 16.9641 5.7947 16.4641 5.2947 17.7731 6.3825 15.8763 6.1607 4.4287 18.9321 19.4673 4.4287 20.4184 5.2947 20.6263 4.1823 16.0581 4.3887 17.5165 6.4071 16.7456 4.7423 17.8701 5.8252 6.5534 16.4336 15.7054 4.4591 15.0751 3.0739 16.4272 3.8917 19.3384 6.6977 3.8917 20.0121 20.8791 8.709 15.0382 9.15 12.3146 11.8736 12.8625 11.7887 12.3256 12.8625 11.7887 12.3256 24.6512 23.5774 24.1143 1.0739 0 0.5369 12.8625 11.7887 12.3256 7.4852 4.6672 6.7807 5.3717 6.0762 9.9497 3.1537 8.1896 1.8936 10.2587 0.6148 8.2942 3.8582 11.5375 0.2463 6.6761 5.4762 8.0729 5.255 6.8974 4.0794 14.5375 0.9666 6.8852 5.2672 5.7861 4.3772 7.7752 6.3662 6.664 5.4884 11.5375 1.8936 13.0375 0.6065 20.0875 23.0175 11.8187 11.8187 17.1575 8.9987 2.2026 9.9497 1.6148 8.9987 3.1537 10.5375 2.2026 8.1896 3.9627 12.0375 12.0375 0.9155 2.5628 13.0375 2.2537 13.5375 1.2756 9.0956 1.5903 10.5621 1.3334 9.0956 3.7061 10.819 1.5903 7.9178 7.5937 4.2345 4.5587 7.6232 1.2872 9.8439 0.3048 11.7275 3.1692 13.3475 13.3475 0 2.6686 8.6895 5.8716 5.4217 4.0127 7.2806 20.3975 20.3975 19.4675 23.3275 23.3275 22.3975 12.1287 12.1287 11.1987 12.1287 12.1287 11.1987 17.4675 17.4675 16.5375 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 32 32 33 33 34 34 35 35 41 42 43 44 45 46 47 48 52 54 55 56 51 52 53 54 51 57 53 58 8 9 10 11 49 50 32 33 55 56 57 58 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1670 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 16 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 00000371F07BFE03800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ammonia;bis[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ammonia;bis[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;bis[[[(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-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;bis[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azane;bis[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ammonia;bis[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H27N4O26P5.5H3N/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(43-15)5-41-49(31,32)45-51(35,36)47-53(39,40)48-52(37,38)46-50(33,34)42-6-8-12(26)14(28)16(44-8)22-4-2-10(24)20-18(22)30;;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,19,23,29)(H,20,24,30);5*1H3/t7-,8-,11-,12-,13-,14-,15-,16-;;;;;/m1...../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOZDZJONPJCDPS-WCEZFKSLSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 955.09290747 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H42N9O26P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 955.4 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)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O.N.N.N.N.N 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)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O.N.N.N.N.N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 955.09290747 58 8 8 0 0 0 0 0 6 -1