9855089 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 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 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 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 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 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 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 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1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 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 1 1 1 1 1 1 1 31 1 32 45 91 1 1 32 4 34 31 92 2 1 34 5 32 36 95 1 1 36 7 43 34 96 2 1 37 8 38 39 97 1 1 38 2 3 37 98 1 1 39 9 37 40 99 1 1 40 10 44 39 100 2 1 43 1 6 36 107 1 1 44 2 48 40 108 2 1 46 30 111 49 124 51 2 1 51 49 55 58 128 63 2 1 63 58 132 69 136 70 2 1 70 69 74 76 148 79 2 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 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 14.8208 12.2227 13.9547 15.6868 17.4188 15.6868 17.4188 13.9547 12.2227 10.4906 13.9547 13.9547 12.2063 10.4246 16.5528 18.2849 7.8246 13.9547 20.8829 17.7625 2.269 0.5369 2.269 1.403 4.0812 4.0812 12.5663 12.5663 13.4323 13.4323 14.8208 15.6868 14.2984 16.5528 14.2984 16.5528 13.0887 13.0887 12.2227 11.3567 11.5663 12.0663 15.6868 11.3567 13.9547 13.4323 15.1644 10.4906 14.2984 14.8208 14.2984 14.8208 13.9547 13.0887 13.4323 15.6868 13.0887 15.1644 12.1948 12.1948 15.6868 16.5528 15.1644 11.2887 11.2887 16.5528 17.4188 17.4188 16.0304 16.0304 9.5567 15.6868 19.1509 15.1644 8.6926 16.8964 14.8208 20.0169 16.8964 3.135 3.135 2.269 1.403 2.269 0.5369 4.6648 11.9557 12.3543 13.0338 13.8309 14.2838 15.1499 14.5104 14.9089 16.5528 17.0898 13.0887 13.6257 11.6858 11.3567 11.5663 10.9463 11.5663 12.6032 11.7563 11.5294 15.1499 11.3567 13.7427 13.3442 12.8954 15.4744 15.7013 14.8544 10.8006 9.9537 10.1806 16.2237 17.9558 17.4188 14.4917 11.6858 9.9537 14.8353 13.7423 12.8954 13.1223 15.7013 12.2019 15.1499 16.5528 14.6275 10.753 17.9558 11.673 16.5674 9.1563 9.9534 16.0853 15.2883 18.7524 19.5494 15.4744 14.6275 14.8544 9.0929 8.2959 17.4334 14.4222 15.2193 20.4154 19.6184 16.6844 16.2859 7.2889 13.9547 21.4199 17.7625 4.2738 1.649 2.269 2.889 0.8469 0 0.2269 5.2848 5.81 3.31 3.31 3.31 4.31 7.31 6.31 1.31 0.31 1.31 9.31 6.31 6.2754 9.3342 11.81 10.81 8.8442 12.31 10.31 24.909 15.0745 12.0745 12.0745 13.5745 13.8792 12.2698 16.909 15.909 15.409 17.409 4.81 4.31 15.909 4.81 16.909 5.81 1.81 2.81 1.31 1.81 16.909 17.775 6.31 2.81 4.31 18.409 17.409 3.31 18.909 7.81 19.909 8.81 7.31 7.81 20.409 9.31 8.81 20.409 7.2753 9.3447 10.31 8.81 21.409 7.7892 8.8308 10.81 9.31 10.31 21.909 22.909 8.8375 12.31 10.31 23.409 9.3408 23.409 11.81 10.81 24.409 12.5745 13.5745 14.0745 12.5745 11.0745 14.0745 13.0745 16.0167 15.3264 14.9341 14.9341 5.12 4 15.3264 16.0167 4.19 5.5 1.19 2.5 1 1.19 17.529 16.909 16.289 18.085 18.312 17.465 6.62 3.43 4.8926 4.2023 18.719 16.8721 17.719 17.9459 3.8469 3.62 2.7731 3 4.62 6.93 1.62 0 1.62 18.599 20.9459 20.719 19.8721 20.099 9.9646 10.62 8.19 21.719 7.4771 9 5.9592 21.599 8.3641 8.361 12.7849 12.7849 9.8351 9.8351 23.9459 23.719 22.8721 9.8142 9.8173 23.099 11.3351 11.3351 11.2849 11.2849 24.9916 24.3013 9.1562 12.93 10.62 25.529 14.4686 11.0745 10.4545 11.0745 14.6114 14.3845 13.5376 13.0745 8 8 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 23 23 24 24 25 25 26 26 31 32 34 36 37 38 39 40 43 44 50 50 53 54 54 56 56 57 59 60 61 62 64 66 67 80 81 52 57 80 83 82 83 81 86 80 86 45 4 5 7 8 3 9 10 6 48 52 53 54 57 59 61 62 60 64 65 66 67 65 68 68 81 82 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1940 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 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE000000000000000000000000000001600000003C689102000000005881D000001E00100800000E1CB19E0737BE97C99600A803A773740282882DB730A009D981EEDCC89D7F3EC67D3EB679EAADE7374FB967C8ECFCCF20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one;1,3-dimethyl-7H-purine-2,6-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one;1,3-dimethyl-7H-purine-2,6-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;1,3-dimethyl-7<I>H</I>-purine-2,6-dione;(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;1,3-dimethyl-7H-purine-2,6-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,4-bis(2-hydroxyethyloxy)phenyl]-7-(2-hydroxyethyloxy)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one;1,3-dimethyl-7H-purine-2,6-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;theophylline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H42O19.C20H30O.C7H8N4O2/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;3H,1-2H3,(H,8,9)/b;9-6+,12-11+,16-8+,17-13+;/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AICYZZJBCLVGNV-PRJDMZKDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1208.52642019 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H80N4O22 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1209.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CN1C2=C(C(=O)N(C1=O)C)NC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CN1C2=C(C(=O)N(C1=O)C)NC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1208.52642019 86 10 10 0 4 4 0 0 3 -1