122357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 8 9 9 9 10 10 11 11 12 2 5 6 7 10 9 18 11 19 20 21 12 10 11 13 14 15 12 16 17 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 3 11 10 13 2 1 11 4 12 9 16 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 3.403 4.269 6.001 6.8671 2.5369 2.903 3.903 8.5991 6.001 5.135 6.8671 7.7331 6.538 4.7365 5.5335 6.3301 7.7331 6.538 7.404 2 3.213 -0.25 0.25 1.25 -1.25 -0.75 0.616 -1.116 -0.25 0.25 -0.25 -0.25 0.25 0.56 -0.7249 -0.7249 -0.56 0.87 1.56 -1.56 -0.44 1.153 5 6 9 11 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 186 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603802000000000000000000000000000000000000000000000000000000000000001A00000820000814A080020000000003100840081080820000000000000000014000000110140000000040000520000100000200000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R)-2,3-bis(oxidanyl)-4-oxidanylidene-butyl] dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R)-2,3-dihydroxy-4-keto-butyl] dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NGHMDNPXVRFFGS-IUYQGCFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.00858962 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H9O7P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.08 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C=O)O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@H]([C@H](C=O)O)O)OP(=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 2021.10.14 200.00858962 12 2 2 0 0 0 0 0 1 -1