80029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 6 7 7 7 9 9 9 10 10 10 11 11 11 2 3 4 7 9 10 8 11 8 8 12 13 14 15 16 17 18 19 20 21 22 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 3.732 2.866 3.232 4.232 6.3301 5.4641 4.5981 5.4641 2 3.732 7.1962 4.9966 4.1996 2.31 1.4631 1.69 4.269 4.042 3.1951 6.8862 7.7331 7.5062 -0.366 -0.866 0.5 -1.232 0.134 -1.366 0.134 -0.366 -0.366 1.366 -0.366 0.6089 0.6089 0.1709 -0.056 -0.903 1.056 1.903 1.676 -0.903 -0.676 0.1709 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603802000000000000000000000000000000000000000000000000000000000000001A080000200000008880020208000005100840009008800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-dimethoxyphosphorylacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dimethoxyphosphorylacetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-dimethoxyphosphorylacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-dimethoxyphosphorylacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-dimethoxyphosphorylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-dimethoxyphosphorylacetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SIGOIUCRXKUEIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.03441044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H11O5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CP(=O)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CP(=O)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 182.03441044 11 0 0 0 0 0 0 0 1 -1