Structural Complex
Chemical ID: A1C39
IUPAC Name: (2R)-2-acetyl-3-oxo-4-phosphonobutanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C6 H9 O7 P
Molecular weight: 224.105
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 14
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2R)-2-acetyl-3-oxo-4-phosphonobutanoic acid
OpenEye OEToolkits 3.1.0.0 (2~{R})-2-ethanoyl-3-oxidanylidene-4-phosphono-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(CP(=O)(O)O)C(C(=O)O)C(C)=O
InChI InChI 1.06 InChI=1S/C6H9O7P/c1-3(7)5(6(9)10)4(8)2-14(11,12)13/h5H,2H2,1H3,(H,9,10)(H2,11,12,13)/t5-/m1/s1
InChIKey InChI 1.06 YUDVARYOJGDWES-RXMQYKEDSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=O)[C@@H](C(O)=O)C(=O)C[P](O)(O)=O
SMILES CACTVS 3.385 CC(=O)[CH](C(O)=O)C(=O)C[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(=O)[C@H](C(=O)CP(=O)(O)O)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC(=O)C(C(=O)CP(=O)(O)O)C(=O)O
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