439665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 14 6 15 7 16 8 6 7 9 8 10 11 12 13 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 6 7 9 1 1 6 2 5 8 10 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4.269 5.135 2.5369 6.8671 4.269 5.135 3.403 6.001 4.8059 5.672 3.8015 3.0044 6.001 3.732 5.672 2 -1.25 1.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.56 0.56 0.7249 0.7249 -0.87 -1.56 1.56 0.06 6 6 5 6 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020000000002000800081080020000000000000000014000000110140000000040000520000100000200000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3,4-trihydroxybutanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3,4-trihydroxybutanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2,3,4-trihydroxybutanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3,4-trihydroxybutanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3,4-tris(oxidanyl)butanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2,3,4-trihydroxybutyraldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YTBSYETUWUMLBZ-QWWZWVQMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.04225873 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H8O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(C=O)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)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.04225873 8 2 2 0 0 0 0 0 1 -1