54716343 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 17 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 16 11 12 9 25 10 26 13 29 14 18 30 11 14 15 10 11 19 12 20 21 13 22 23 24 16 17 27 18 18 28 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 2 1 2 1 1 9 3 10 11 19 3 1 10 4 9 12 20 3 1 11 2 8 9 21 3 1 12 2 10 13 22 3 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 5.9529 5.0298 2.4608 3.133 6.3031 5.9529 4.2208 4.2208 3.4118 3.7208 4.2208 4.7208 5.3086 5.0868 3.3548 5.0868 3.3548 4.2208 2.9734 3.1085 3.6684 5.3332 4.7514 5.4795 2 3.3852 2.8179 2.8179 6.6676 3.6839 2.3021 -1.2857 -0.9766 -3.0457 -2.9412 0.3021 3.3021 0.3021 -1.2857 -2.2367 -0.6979 -2.2367 -3.0457 0.8021 0.8021 1.8021 1.8021 2.3021 -1.7241 -2.1397 -0.4164 -2.1397 -3.3175 -3.6417 -1.3915 -3.6121 0.4921 2.1121 -3.4428 3.6121 8 8 3 3 3 3 8 8 8 8 8 8 9 10 11 12 14 15 16 17 14 15 3 4 8 13 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723800040000000000000000000000000120000000200000000000000000000000001E02000800000816E180060000030006008800215650008000000022000808000800404B14020080004E4000070600939100F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-hydroxy-pyridin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-4-hydroxy-2-pyridinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloranyl-1-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-4-oxidanyl-pyridin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-chloro-1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)-4-hydroxy-2-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12ClNO6/c11-6-4(14)1-2-12(9(6)17)10-8(16)7(15)5(3-13)18-10/h1-2,5,7-8,10,13-16H,3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLWRZDVTMJHWEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.0353148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H12ClNO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.66 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)C(=C1O)Cl)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)C(=C1O)Cl)C2C(C(C(O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.0353148 18 4 0 4 0 0 0 0 1 -1