476 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 15 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 3 6 7 8 9 24 13 14 25 14 26 27 10 11 12 13 15 16 14 17 18 19 20 21 22 23 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 2 10 11 12 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 3.403 6.3671 4.269 9.4651 8.5991 2.5369 2.903 3.903 6.8671 6.001 7.7331 7.3671 5.135 8.5991 5.6025 6.3996 8.1316 7.3346 6.8301 7.6771 7.904 5.5335 4.7365 6.6771 10.0021 2 3.213 -0 0.866 -0.5 0.5 -1 0.5 -0.866 0.866 0 -0.5 0.5 -0.866 0 0 -0.9749 -0.9749 0.9749 0.9749 -1.176 -1.403 -0.556 0.4749 0.4749 1.403 0.19 0.19 -1.403 3 9 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603802000000000000000000000000000000000000000000000000000000000000001A00000820000C44A080020208000003100840009008800000000000000000010000000000160000000040000520000000008824000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-3-methyl-5-phosphonooxy-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-3-oxidanyl-5-phosphonooxy-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-hydroxy-3-methyl-5-phosphonooxy-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OKZYCXHTTZZYSK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.03988975 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13O7P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCOP(=O)(O)O)(CC(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCOP(=O)(O)O)(CC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.03988975 14 1 0 1 0 0 0 0 1 -1