0K2

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Summary

Name:4-oxobutyl trihydrogen diphosphate
Formula:C4 H10 O8 P2
Formal charge:0
Molecular weight:248.065 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-oxobutyl trihydrogen diphosphate
OpenEye OEToolkits1.7.64-oxidanylidenebutyl phosphono hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(OCCCC=O)O
InChIInChI1.03InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h3H,1-2,4H2,(H,9,10)(H2,6,7,8)
InChIKeyInChI1.03NNKWBPRTAQVCDC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370O[P](O)(=O)O[P](O)(=O)OCCCC=O
SMILESCACTVS3.370O[P](O)(=O)O[P](O)(=O)OCCCC=O
SMILES_CANONICALOpenEye OEToolkits1.7.6C(CC=O)COP(=O)(O)OP(=O)(O)O
SMILESOpenEye OEToolkits1.7.6C(CC=O)COP(=O)(O)OP(=O)(O)O
169117
PDB entries from 2020-09-23