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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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 15.4162 13.7212 13.6842 14.4239 12.9374 15.4162 13.6842 11.9521 14.5502 11.0861 11.9521 17.1483 17.1483 15.4162 13.6842 12.8181 2.269 0.5369 8.5235 6.8772 5.6811 6.3024 4.0812 2.269 4.0812 1.403 7.545 16.3173 15.4412 15.4532 16.3134 16.3412 17.2292 16.3538 17.2413 15.4455 15.4254 16.3214 17.2215 14.4912 17.2255 15.4162 14.5852 17.3014 14.4787 14.5771 17.2989 14.5814 14.4715 16.3256 14.4506 17.3537 16.8604 15.3839 17.1816 13.4507 13.9373 14.5502 14.5502 13.6842 12.8181 12.8181 15.4162 11.9521 16.2823 16.2823 14.5502 15.4162 13.6842 6.6596 5.0132 6.9702 5.3239 5.3704 4.3919 6.613 3.135 5.9452 7.5916 3.135 4.6648 2.269 6.2559 7.9022 7.2344 1.403 2.269 0.5369 16.1877 17.0806 17.8413 17.4315 17.4571 17.8509 14.6993 17.4283 17.8327 14.2889 13.8792 17.8359 17.4368 15.9538 17.4114 17.9116 17.1914 13.8691 14.2629 14.8891 14.0413 14.265 17.1936 17.9099 17.4042 14.0433 13.8587 14.2737 16.936 16.5369 17.3585 17.9737 17.349 16.3259 17.1746 17.395 15.7793 14.9811 17.4978 17.7149 16.8654 13.4411 12.8308 13.4603 14.5502 15.0871 14.1056 14.2211 12.8181 12.2812 15.9532 13.1472 11.9521 16.8192 16.2823 10.5492 14.0133 14.8793 17.1483 17.6852 15.9532 14.2211 6.6801 7.2734 4.4663 4.6307 7.5172 7.3528 5.3033 4.7101 5.391 5.9842 4.3713 3.7781 5.3385 8.0056 5.2848 5.8418 8.5089 1.649 2.269 2.889 0.8469 0 0.2269 6.31 10.5002 6.31 16.8819 15.9928 4.31 3.31 4.31 2.81 5.81 7.31 3.31 1.31 0.31 0.31 1.81 7.3373 4.3373 14.1586 14.6967 8.2493 10.1503 6.142 4.3373 4.5325 5.8373 13.9524 11.0102 9.4653 10.5069 12.0102 8.941 10.5069 7.8561 9.4653 12.5069 13.5483 14.0795 12.5206 8.941 13.5622 7.31 11.0035 11.1877 7.8561 9.9687 11.8404 12.0035 14.0653 15.1645 15.1501 7.8638 6.994 15.7034 14.5895 15.1346 16.0083 5.81 4.81 4.31 5.81 4.81 3.31 6.31 2.81 1.81 1.81 1.31 1.31 8.4555 8.9936 9.406 9.9441 7.2988 7.0925 11.1008 5.8373 11.8451 11.3071 4.8373 5.3373 6.3373 12.7957 12.2576 13.0019 4.8373 3.3373 6.3373 10.0791 8.5217 10.4079 11.093 8.8841 9.5785 13.1064 11.9361 12.6243 9.5271 8.842 13.4537 14.1451 7.001 10.5775 11.2977 11.7978 7.9693 7.2749 10.5044 10.2807 9.4329 11.2294 11.7351 12.4514 12.3115 14.1596 13.4776 15.0561 15.7474 7.2438 7.8686 8.4838 6.6798 6.4594 7.3081 16.1809 16.1747 14.0562 14.9057 15.1228 15.7546 15.1251 14.5147 6.43 5.12 17.414 4 6.43 5.12 3.62 3 3.69 2.5 1.19 6.12 2.12 1 3.93 1.62 0 0 7.8358 8.3682 9.2856 8.5057 9.114 9.8939 10.5638 10.0315 6.6791 7.2114 7.7122 7.1799 11.7173 10.8456 5.3373 13.2571 12.3854 3.3373 2.7173 3.3373 6.8742 6.6473 5.8004 8 8 8 8 8 8 8 8 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 8 8 8 8 8 8 8 8 23 23 24 24 25 25 26 26 28 29 30 31 32 37 38 42 51 58 59 60 61 62 63 65 66 67 68 76 76 77 77 78 79 83 84 77 81 80 86 80 81 82 86 44 46 89 47 90 95 55 1 56 1 6 7 64 8 6 12 13 69 14 78 79 80 82 83 84 85 85 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2400 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE000000000000000000000000000001600000003C78D1A30000000058C1C000001E00040800000F1CF1960737F8971C5600A903A7F37F0282802D3712A029D801E874CA99783EC0D9B5B660886DA722CFC967DAECFCCF8000800000000000C001060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl]purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazino]ethyl]xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H62O16.C19H23N7O4/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-9-23-7-10-24(11-8-23)14-3-5-15(6-4-14)26(29)30/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);3-6,13H,7-12H2,1-2H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMCMDDOYLXKNGE-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1235.58493813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C61H85N7O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1236.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 378 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1235.58493813 88 19 19 0 0 0 0 0 2 -1