15979612 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 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 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 1 1 53 3 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 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 41 42 43 43 44 44 47 47 48 48 49 49 50 50 12 16 18 20 13 17 19 21 16 24 26 28 17 25 27 29 24 25 30 53 39 41 40 42 35 66 36 67 37 68 38 69 43 44 45 46 76 77 51 52 78 79 41 45 47 42 46 48 45 51 72 46 52 73 37 39 54 38 40 55 41 56 42 57 43 58 44 59 60 61 62 63 64 65 49 70 50 71 51 74 52 75 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 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 2 1 2 1 1 1 1 1 35 8 37 39 54 3 1 36 9 38 40 55 3 1 37 10 35 41 56 3 1 38 11 36 42 57 3 1 39 6 35 43 58 3 1 40 7 36 44 59 3 1 41 6 31 37 60 3 1 42 7 32 38 61 3 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 6.8909 13.2201 8.4732 11.6378 10.0555 5.0298 16.3902 3.133 14.1302 2.4608 15.8902 6.3031 13.8079 5.9529 17.1151 7.4787 12.6324 7.6999 14.0292 6.0819 12.4111 4.2208 20.5035 9.4677 10.6433 8.5778 11.7424 8.3687 11.5333 9.2465 4.2208 17.6503 5.0868 18.8093 3.7208 15.0812 3.4118 15.8902 4.7208 15.3902 4.2208 16.6993 5.3086 14.8025 5.0868 17.8582 3.3548 18.3935 3.3548 19.3445 4.2208 19.5524 10.8645 3.1085 14.9842 3.3148 16.4427 5.3332 15.6717 3.6684 16.7962 4.7514 5.4795 15.3597 14.6316 3.3852 14.0013 2 15.3533 2.8179 18.2646 5.6238 18.9382 2.8179 19.8053 7.6351 13.9644 8.0762 11.2408 0.2164 -2.6016 -0.4881 -1.8971 -1.1926 2.681 -4.1151 0.9209 -5.3751 2.99 -6.6539 1.0254 -3.4106 4.2688 -7.0224 -0.5926 -1.7925 0.8042 -2.0138 -0.3714 -3.1893 7.2688 -6.3022 -0.3836 -2.0016 -1.4826 -2.8916 0.5064 -0.9025 -1.7804 4.2688 -5.3751 5.7688 -6.6623 1.7299 -5.0661 2.681 -5.6539 1.7299 -4.1151 3.2688 -5.0661 0.9209 -3.306 4.7688 -6.3533 4.7688 -4.706 5.7688 -5.015 6.2688 -5.9932 -0.6048 1.8269 -5.6785 3.2933 -5.9354 1.8269 -3.5626 3.5502 -5.6785 0.6491 0.3249 -3.0342 -2.7101 0.3545 -5.9816 2.5751 -6.9639 4.4588 -4.0996 6.0788 -7.2688 6.0788 -4.6002 1.4208 -1.3972 -1.847 -3.256 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 31 31 32 32 33 33 34 34 35 36 37 38 39 40 41 42 47 48 49 50 45 47 46 48 45 51 46 52 8 9 10 11 43 44 31 32 49 50 51 52 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 00000371E27BBE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26BN4O25P5/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)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,37,38)(H,39,40)(H,20,24,30)(H,21,25,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QBOYPIZFLGZBDE-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 863.9667275 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26BN4O25P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 864.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OP(=O)(O)OP(=O)(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)(OP(=O)(O)OP(=O)(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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 863.9667275 53 8 0 8 0 0 0 0 1 -1