70694097 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 49 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 14 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 33 34 34 35 36 36 37 37 38 38 39 40 41 42 43 44 47 48 10 12 14 15 11 13 16 49 12 13 17 18 33 34 35 36 29 62 30 63 31 64 32 65 37 38 72 75 33 39 41 35 40 42 41 43 42 44 39 47 40 48 45 47 46 48 45 70 71 46 73 74 30 33 50 34 51 32 35 52 36 53 54 37 55 56 38 57 58 59 60 61 43 44 66 67 45 46 68 69 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 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 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 2 2 1 1 2 11 13 16 49 3 1 29 6 33 30 50 2 1 30 7 29 34 51 1 1 31 8 35 32 52 2 1 32 9 31 36 53 1 1 33 4 19 29 54 1 1 34 4 30 37 55 1 1 35 5 20 31 56 1 1 36 5 32 38 57 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 8.4752 11.9209 10.198 5.9405 15.4043 3.4026 4.6844 15.7178 13.6475 7.6651 12.7309 9.2852 11.1109 9.0615 7.8888 11.3345 10.6063 9.7897 4.6783 16.9935 4.6783 18.5225 2.866 17.374 2 19.0694 2.866 20.2239 4.4026 4.9917 15.4071 14.4555 4.9889 5.9422 15.9935 14.4538 6.7523 13.6438 3.732 17.5785 5.2619 17.5757 3.732 18.5285 2.866 19.274 2 18.1194 12.5073 4.1201 5.4309 14.9695 14.5536 5.4266 6.4942 16.2759 14.5497 7.0999 6.307 13.2962 14.089 3.0935 5.1 15.3037 13.7134 5.8819 17.3821 1.4631 17.9926 2.3291 3.403 8.8084 20.6861 20.3507 10.2428 1.0359 1.392 1.2139 -0.7286 1.8458 -0.2242 1.5337 4.4144 3.7456 0.4495 1.9784 1.6223 0.8056 0.2258 1.8459 2.202 2.1268 0.3011 -1.9865 2.6521 -3.5959 2.1494 -1.7912 4.4347 -3.2912 4.7889 -4.7912 3.4977 -0.2259 0.5821 3.4638 3.1565 -1.036 0.2714 2.6538 2.1565 0.8578 1.5701 -2.2912 3.4558 -2.7912 1.8463 -3.2912 3.1435 -3.7912 3.81 -2.2912 5.1012 0.582 -0.7779 1.0197 3.903 3.7687 -1.4751 -0.011 3.2057 1.5439 1.3712 1.2893 1.0567 1.1386 0.3133 1.9937 4.8758 4.3621 -2.7912 1.2573 -1.9812 5.7081 -5.1012 -5.1012 -0.3401 3.911 2.8908 2.629 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 5 5 6 6 8 8 8 8 2 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 30 31 32 33 34 35 36 39 40 43 44 49 39 41 40 42 41 43 42 44 39 47 40 48 45 47 46 48 6 7 8 9 19 37 20 38 43 44 45 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 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 00000371E27BFC03000000000000000000000000000162C489002C580000000000005801FE00011E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H26BN10O15P3/c21-47(36,41-1-7-11(32)13(34)19(43-7)30-5-28-9-15(22)24-3-26-17(9)30)45-49(39,40)46-48(37,38)42-2-8-12(33)14(35)20(44-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H2,22,24,26)(H2,23,25,27)/t7-,8-,11-,12-,13-,14-,19-,20-,47?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HETGYCJSGOITIA-LSLRXKDQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 750.0885013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H26BN10O15P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 750.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)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=NC3=C(N=CN=C32)N)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 367 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 750.0885013 49 9 8 1 0 0 0 0 1 -1