70116019 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 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 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 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 28 28 29 29 30 30 31 31 32 32 33 34 34 34 35 35 35 15 16 13 42 14 43 17 49 19 26 28 25 58 25 16 19 20 20 27 19 27 27 59 60 14 15 36 16 37 17 38 39 40 41 21 23 24 25 46 22 44 45 26 47 48 50 51 52 53 54 55 56 57 29 30 32 34 31 61 33 35 33 62 63 64 65 66 67 68 69 1 1 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 13 2 14 15 36 1 1 14 3 16 13 37 2 1 15 1 13 17 38 1 1 16 1 9 14 39 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 1.6377 3.5345 4.2068 0.3644 0.7147 8.9365 11.5346 9.8026 2.4467 3.3128 1.5807 2.4467 2.9467 3.2558 1.9467 2.4467 1.359 10.6686 1.5807 3.3128 10.6686 9.8026 11.6686 9.6686 10.6686 9.8026 2.4467 8.9365 8.0705 9.8026 9.8026 8.0705 8.9365 7.2045 10.6686 2.6653 3.6942 1.3344 1.8943 1.9162 1.188 3.2823 4.6676 10.8806 11.2792 3.8497 9.5905 9.192 0 11.6686 12.2886 11.6686 9.6686 9.0486 9.6686 10.0146 10.4131 11.5346 2.9837 1.9098 10.3395 7.5336 8.9365 7.5145 6.6676 6.8945 10.3586 11.2055 10.9786 5.6409 7.4009 5.3318 7.2964 4.0531 3.62 8.12 8.12 4.0531 2.5531 2.5531 1.0531 6.5919 5.6409 6.5919 5.0531 7.4009 6.62 3.5531 3.5531 5.62 5.12 6.62 6.62 7.62 4.12 2.0531 2.62 2.12 2.12 1.12 1.12 0.62 2.62 0.62 7.1444 6.0793 6.4949 4.7716 7.6727 7.9969 7.9673 5.7467 5.0374 5.7277 3.8631 5.7026 5.0123 7.798 6 6.62 7.24 7.24 6.62 6 3.5374 4.2277 8.74 0.7431 0.7431 2.43 0.81 0 3.1569 2.93 2.0831 0.0831 0.31 1.1569 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 9 9 10 10 11 11 13 14 15 16 28 28 29 30 31 32 19 20 20 27 19 27 2 3 17 9 29 30 32 31 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC00000000000000000000000000000120000000304000000000000000010000001E00100800000E14E19806330E83400600A80220D33C000208012020000988010E08888F363284B91A8E7820A7C6131BA807F8F43A0F40000100000800008000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;5-(2,5-dimethylphenoxy)-2,2-dimethyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H22O3.C8H12N4O5/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UQEQVHUPRZZSOL-WKWWPMDXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.23766406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H34N4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 188 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.23766406 35 4 4 0 0 0 0 0 2 -1