5371562 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 15 8 8 8 8 8 7 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 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 10 9 15 11 2 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 3.732 4.5981 2.866 3.232 4.232 7.1962 8.0622 5.4641 6.3301 5.4641 7.1962 2 3.732 8.9282 6.3301 4.8441 5.4641 6.0841 8.0622 2.31 1.4631 1.69 4.269 4.042 3.1951 8.6182 9.4651 9.2382 -0.366 0.134 -0.866 0.5 -1.232 -1.366 0.134 -0.366 0.134 -1.366 -0.366 -0.366 1.366 -0.366 0.754 -1.366 -1.986 -1.366 0.754 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 2021.10.14 267 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 1 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 00000371C0623802000000000000000000000000000000000000000000000000000000000000001E00100020000804818006020002C001108840215210808000000020000008800800400000000001000000000012000001000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl [(E)-1-methyl-3-(methylamino)-3-oxo-prop-1-enyl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl [(<I>E</I>)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl [(E)-4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid [(E)-3-keto-1-methyl-3-(methylamino)prop-1-enyl] dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KRTSDMXIXPKRQR-AATRIKPKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.06095954 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H14NO5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC(=O)NC)OP(=O)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C(=O)NC)/OP(=O)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.06095954 14 0 0 0 1 1 0 0 1 -1