Structural Complex
Chemical ID: A1BHZ
IUPAC Name: (R)-pantaphos
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C5 H7 O8 P
Molecular weight: 226.078
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 5
Rotatable Bonds: 7
Heavy Atoms: 14
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2E)-2-[(R)-hydroxy(phosphono)methyl]but-2-enedioic acid
OpenEye OEToolkits 3.1.0.0 (~{E})-2-[(~{R})-oxidanyl(phosphono)methyl]but-2-enedioic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(=O)\C(=C/C(=O)O)C(O)P(=O)(O)O
InChI InChI 1.06 InChI=1S/C5H7O8P/c6-3(7)1-2(4(8)9)5(10)14(11,12)13/h1,5,10H,(H,6,7)(H,8,9)(H2,11,12,13)/b2-1+/t5-/m1/s1
InChIKey InChI 1.06 HGGAWKPCOKYWSX-INIHDHCDSA-N
SMILES_CANONICAL CACTVS 3.385 O[C@@H](C(=C/C(O)=O)/C(O)=O)[P](O)(O)=O
SMILES CACTVS 3.385 O[CH](C(=CC(O)=O)C(O)=O)[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(=C(/[C@H](O)P(=O)(O)O)\C(=O)O)\C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 C(=C(C(O)P(=O)(O)O)C(=O)O)C(=O)O
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