668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 8 8 8 9 10 10 2 3 4 7 8 15 16 10 17 9 9 11 12 10 13 14 1 1 1 2 1 1 1 1 1 2 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 3.403 4.269 2.5369 2.903 7.7331 6.001 3.903 5.135 6.001 6.8671 4.7365 5.5335 6.4685 7.2656 2 3.213 8.27 -0.317 0.183 -0.817 0.549 0.183 1.183 -1.183 -0.317 0.183 -0.317 -0.7919 -0.7919 -0.7919 -0.7919 -0.507 1.086 -0.127 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 158 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180403802000000000000000000000000000000000000000000000000000000000000001A00000820000804A080020000000003100840801000820000000000000000004000000010000000000040000100000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydroxy-2-oxo-propyl) dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydroxy-2-oxopropyl) dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydroxy-2-oxopropyl) dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydroxy-2-oxopropyl) dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-oxidanyl-2-oxidanylidene-propyl) dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydroxy-2-keto-propyl) dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNGACRATGGDKBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.99802494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H7O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 170.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)COP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)COP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.99802494 10 0 0 0 0 0 0 0 1 -1