69523887 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 35 8 8 8 8 8 8 8 8 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 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 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 21 23 23 23 24 25 25 26 26 26 27 27 28 28 29 30 31 31 32 32 33 33 35 35 36 36 37 17 18 15 44 16 45 19 47 20 29 34 61 34 18 20 21 21 22 20 22 22 48 49 24 55 56 16 17 38 18 39 19 40 41 42 43 46 24 26 27 25 28 29 34 50 51 30 52 30 53 31 54 32 33 35 57 36 58 37 59 37 60 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 15 3 16 17 38 1 1 16 4 18 15 39 2 1 17 2 15 19 40 1 1 18 2 10 16 41 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 0 3.9025 5.7993 6.4716 2.6292 2.9795 3.4641 8.6602 7.7942 4.7116 5.5776 3.8455 4.7116 5.1962 5.2116 5.5206 4.2116 4.7116 3.6238 3.8455 5.5776 4.7116 6.0622 5.1962 4.3301 6.9282 6.0622 4.3301 3.4641 5.1962 2.5981 2.5981 1.732 7.7942 1.732 0.866 0.866 5.8239 5.6175 3.5992 5.264 4.181 3.4529 5.5472 6.9324 6.1145 2.2648 5.2485 4.1746 7.3267 6.5297 6.5991 3.7932 5.1962 5.7331 4.6592 3.135 1.732 1.732 0.3291 9.1972 0.62 10.8278 12.5879 10.5188 12.4833 9.24 3.62 2.62 1.12 9.24 7.74 7.74 6.24 3.62 11.7788 10.8278 11.7788 10.24 12.5879 8.74 8.74 7.24 2.12 2.62 2.12 2.62 1.12 1.12 2.62 0.62 2.12 1.12 2.62 2.12 0.62 2.12 1.12 11.6819 10.2154 11.6819 9.9585 12.8596 13.1838 13.1543 10.9336 9.05 12.9849 5.93 5.93 3.095 3.095 0.81 0.81 0 3.93 3.93 0.81 3.24 0 2.43 2.31 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 15 16 17 18 23 23 24 25 27 28 31 31 32 33 35 36 20 21 21 22 20 22 3 4 19 10 24 27 25 28 30 30 32 33 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC00001000000000000000000000000120000000306080000000000000014000001E0050080001AC1CE1980631C883400600A802A4D37C008200012400040988010844E88B303A809D918E618067C6031BCBD7FCF8F28E02000200000200000400040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid;4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12BrNO3.C8H12N4O5/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h1-7H,8,17H2,(H,18,19);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 CZIQYDQICHQSQU-WKWWPMDXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.08083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24BrN5O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=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 C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=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 2021.05.07 221 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.08083 37 4 4 0 0 0 0 0 2 -1