16131895 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 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 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 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 2 2 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 16 17 20 21 22 23 24 25 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 40 40 41 42 42 42 43 43 44 44 45 45 46 47 47 48 48 50 50 52 52 54 54 55 55 56 56 58 58 8 10 16 18 6 12 17 19 15 26 27 35 37 40 41 34 42 46 38 36 79 44 39 80 47 43 82 45 83 48 88 89 49 51 53 57 59 60 37 49 50 41 51 52 46 53 54 49 57 86 51 59 90 53 60 92 35 36 61 44 62 37 63 64 39 40 65 41 66 48 67 68 43 47 69 45 70 71 72 46 73 74 75 76 77 78 55 81 56 84 58 85 57 87 59 91 60 93 1 1 1 2 1 1 1 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 2 2 2 2 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 2 1 2 1 2 1 1 1 1 1 1 1 34 6 36 35 61 2 1 35 4 34 44 62 1 1 36 9 37 34 63 2 1 37 4 28 36 64 1 1 38 8 39 40 65 1 1 39 11 41 38 66 2 1 40 5 38 48 67 1 1 41 5 29 39 68 1 1 42 7 43 47 69 1 1 43 13 45 42 70 2 1 45 14 46 43 73 2 1 46 7 30 45 74 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 6.8909 3.5398 8.7475 5.0298 9.9514 3.133 4.7436 7.4787 2.4608 6.3031 8.9344 3.9465 2.2709 3.7267 9.1543 7.6999 2.6262 6.0819 4.4533 5.9529 10.0559 4.8481 4.2208 13.52 8.3122 9.3353 7.753 4.2208 10.9219 5.7142 5.0868 11.7879 6.5802 3.7208 4.7208 3.4118 4.2208 8.4732 9.1424 8.9732 10.0559 3.7655 3.2655 5.3086 3.9346 4.8481 3.3587 8.5665 5.0868 3.3548 10.9219 11.7879 5.7142 6.5802 3.3548 12.654 4.2208 7.4462 12.654 7.4462 3.1085 5.3332 3.3148 3.6684 8.1356 8.5435 9.3634 10.0235 4.1556 2.9278 4.7514 5.4795 4.4164 4.8157 2.928 2.8447 8.1358 8.0525 2 8.3448 2.8179 2.0188 3.137 11.7879 6.5802 5.6238 2.8179 7.6351 2.1246 11.7879 13.1909 6.5802 7.9832 -0.1924 -0.4014 2.6053 2.2722 -0.2387 0.5121 -3.2454 -1.0014 2.5812 0.6166 -2.6182 -1.315 -4.0081 -5.6249 1.6917 0.3954 -0.8082 -0.7802 0.0053 3.86 -3.2333 -6.24 6.86 -3.2333 -6.24 3.4143 2.7098 3.86 -1.7333 -4.74 5.36 -3.2333 -6.24 1.3211 1.3211 2.2722 2.86 -0.8969 -1.64 -0.0308 -1.2333 -3.0375 -3.9036 0.5121 -4.6467 -4.24 -2.124 0.8827 4.36 4.36 -2.7333 -1.2333 -5.74 -4.24 5.36 -1.7333 5.86 -4.74 -2.7333 -5.74 1.4181 1.4181 2.8846 3.1414 -0.3769 -1.8005 0.451 -1.8524 -2.5557 -3.3836 0.2403 -0.0839 -5.0369 -4.8591 -1.678 -2.4707 1.3287 0.536 2.1663 -2.8098 4.05 -4.5745 -5.8164 -0.6133 -3.62 5.67 5.67 1.012 -0.4437 -3.8533 -1.4233 -6.86 -4.43 8 8 8 8 8 8 8 8 8 8 8 8 5 6 5 6 6 6 5 5 5 6 6 5 8 8 8 8 8 8 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 37 38 39 40 41 42 43 45 46 50 52 54 55 56 58 49 50 51 52 53 54 49 57 51 59 53 60 6 44 9 28 8 11 48 29 47 13 14 30 55 56 58 57 59 60 0 Compound Canonicalized 5 2010.01.29 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N6O24P3/c34-13-1-4-31(25(41)28-13)22-17(38)16(37)10(53-22)8-51-59(46,47)57-21-12(55-24(19(21)40)33-6-3-15(36)30-27(33)43)9-52-60(48,49)56-20-11(7-50-58(44)45)54-23(18(20)39)32-5-2-14(35)29-26(32)42/h1-6,10-12,16-24,37-40H,7-9H2,(H,46,47)(H,48,49)(H,28,34,41)(H,29,35,42)(H,30,36,43)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RRIRJZCPXZPICD-GDDMVZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 918.07590693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N6O24P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 918.5 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)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)=O)O)O 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)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 412 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 918.07590693 60 12 12 0 0 0 0 0 1 -1