0CG

prop-2-yn-1-yl trihydrogen diphosphate

Created:	2011-12-08
Last modified:	2012-08-31

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2 entries where 0CG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	17
Aromatic Bond Count	0

2D diagram of 0CG

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Chemical Component Summary
Name	prop-2-yn-1-yl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)	phosphono prop-2-ynyl hydrogen phosphate
Formula	C₃ H₆ O₇ P₂
Molecular Weight	216.023
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)OP(=O)(OCC#C)O
SMILES	CACTVS	3.370	O[P](O)(=O)O[P](O)(=O)OCC#C
SMILES	OpenEye OEToolkits	1.7.6	C#CCOP(=O)(O)OP(=O)(O)O
Canonical SMILES	CACTVS	3.370	O[P](O)(=O)O[P](O)(=O)OCC#C
Canonical SMILES	OpenEye OEToolkits	1.7.6	C#CCOP(=O)(O)OP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6)
InChIKey	InChI	1.03	CEUAGVILADDFJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46236597
ChEMBL	CHEMBL2251809

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