57399587 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 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 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 49 -1 49 4 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 17 18 21 22 24 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 38 39 39 40 40 42 42 44 44 45 45 46 46 11 15 17 19 12 16 18 20 15 23 24 25 16 23 26 49 35 37 36 38 31 62 32 63 33 64 34 65 39 40 41 43 72 73 47 48 74 37 41 42 38 43 44 41 47 68 43 48 70 33 35 50 34 36 51 37 52 38 53 39 54 40 55 56 57 58 59 60 61 45 66 46 67 47 69 48 71 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 2 1 2 1 1 1 1 1 4 16 23 26 49 3 1 31 7 33 35 50 1 1 32 8 34 36 51 1 1 33 9 37 31 52 2 1 34 10 38 32 53 2 1 35 5 31 39 54 1 1 36 6 32 40 55 1 1 37 5 27 33 56 1 1 38 6 28 34 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 6.8909 11.6378 8.4732 10.0555 5.0298 14.8838 3.133 14.3079 2.4608 16.436 6.3031 12.6324 5.9529 15.7973 7.4787 10.6433 7.6999 11.7424 6.0819 11.5333 4.2208 19.2614 9.4677 8.5778 8.3687 9.2465 4.2208 16.6634 5.0868 17.5294 3.7208 14.7147 3.4118 15.6928 4.7208 14.2147 4.2208 15.7973 5.3086 13.2201 5.0868 3.3548 16.6634 17.5294 3.3548 18.3954 4.2208 18.3954 10.8645 3.1085 14.0955 2.9734 15.5323 5.3332 13.9925 3.6684 15.7649 4.7514 5.4795 12.6629 13.391 3.3852 14.6724 2 16.3071 2.8179 17.5294 5.6238 2.8179 17.5294 18.9324 7.6351 11.2408 8.0762 -0.6913 -2.8047 -1.3958 -2.1002 1.7733 -4.1478 0.0132 -1.6251 2.0823 -2.0774 0.1178 -2.7002 3.3611 -5.7411 -1.5003 -2.9092 -0.1035 -3.7992 -1.279 -1.8102 6.3611 -5.7411 -1.2912 -2.3903 -0.4012 -2.688 3.3611 -4.2411 4.8611 -5.7411 0.8222 -2.5387 1.7733 -2.7466 0.8222 -3.4047 2.3611 -3.7411 0.0132 -3.5092 3.8611 3.8611 -5.2411 -3.7411 4.8611 -4.2411 5.3611 -5.2411 -1.5124 0.9192 -2.5062 1.3349 -2.1477 0.9192 -3.9835 2.6426 -4.3602 -0.2586 -0.5828 -3.781 -4.1052 -0.5532 -1.1235 1.6675 -1.471 3.5511 -3.1211 5.1711 5.1711 -6.3611 -3.9311 0.5131 -4.1637 -2.7547 3 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 4 27 27 28 28 29 29 30 30 31 32 33 34 35 36 37 38 42 44 45 46 49 41 42 43 44 41 47 43 48 7 8 9 10 39 40 27 28 45 46 47 48 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1610 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 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 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/C18H25BN4O22P4/c19-46(32,43-47(33,34)39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)44-49(37,38)45-48(35,36)40-6-8-12(27)14(29)16(42-8)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,20,24,30)(H,21,25,31)/q-1/t7-,8-,11-,12-,13-,14-,15-,16-,46?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IMQAAFKTNXJLAY-VMOKYWTHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 784.0003966 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25BN4O22P4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 784.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B-]P(=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)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 2021.05.07 373 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 784.0003966 49 9 8 1 0 0 0 0 1 -1