70696216 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 45 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 15 16 19 20 21 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 32 33 34 35 35 36 36 38 38 40 40 41 41 42 42 10 12 16 17 11 14 18 45 12 14 21 22 31 33 32 34 27 58 28 59 29 60 30 61 35 36 37 39 68 43 44 69 33 37 38 34 39 40 37 43 64 39 44 66 28 31 46 33 47 30 32 48 34 49 35 50 36 51 52 53 54 55 56 57 41 62 42 63 43 65 44 67 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 2 1 1 1 1 1 2 11 14 18 45 3 1 27 6 28 31 46 1 1 28 7 33 27 47 2 1 29 8 30 32 48 1 1 30 9 34 29 49 2 1 31 4 27 35 50 1 1 32 5 29 36 51 1 1 33 4 23 28 52 1 1 34 5 24 30 53 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 6.8909 10.0555 8.4732 5.0298 11.9166 3.133 2.4608 13.8134 14.4857 6.3031 10.6433 7.4787 5.9529 9.4677 10.9936 7.6999 6.0819 9.2465 4.2208 12.7256 8.5778 8.3687 4.2208 12.7256 5.0868 11.8596 3.7208 3.4118 13.2256 13.5346 4.7208 12.2256 4.2208 12.7256 5.3086 11.6378 5.0868 3.3548 11.8596 13.5916 3.3548 13.5916 4.2208 12.7256 10.8645 4.0023 2.9734 12.9441 13.973 5.3332 11.6133 3.6684 13.278 4.7514 5.4795 12.1951 11.4669 3.3852 2 14.43 14.9464 2.8179 14.1286 5.6238 2.8179 11.3227 14.1286 7.6351 8.0762 0.7045 -0.7045 0 3.169 -3.169 1.409 3.4781 -1.409 -3.4781 1.5135 -1.5135 -0.1045 4.7568 0.1045 -4.7568 1.2923 0.1167 -1.2923 7.7568 -7.7568 -0.9945 0.9945 4.7568 -4.7568 6.2568 -6.2568 2.218 3.169 -2.218 -3.169 2.218 -2.218 3.7568 -3.7568 1.409 -1.409 5.2568 5.2568 -5.2568 -5.2568 6.2568 -6.2568 6.7568 -6.7568 -0.1167 1.6656 2.7306 -1.6656 -2.7306 2.315 -2.315 4.0383 -4.0383 1.1372 0.813 -1.1372 -0.813 0.8426 3.0632 -1.4738 -3.0632 4.9468 -4.9468 6.5668 6.5668 -6.5668 -6.5668 1.9089 -1.359 3 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 2 23 23 24 24 25 25 26 26 27 28 29 30 31 32 33 34 38 40 41 42 45 37 38 39 40 37 43 39 44 6 7 8 9 35 36 23 24 41 42 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E27BBE03000000000000000000000000000122400000204000000000000000000000011E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24BN4O19P3/c19-43(32,37-5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)41-45(35,36)42-44(33,34)38-6-8-12(27)14(29)16(40-8)23-4-2-10(25)21-18(23)31/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,20,24,30)(H,21,25,31)/t7-,8-,11-,12-,13-,14-,15-,16-,43?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BBEQDZMXGMLZIB-YBIYRXCYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.0340657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H24BN4O19P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 704.0340657 45 9 8 1 0 0 0 0 1 -1