2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate

C3H11O14P3 — CID 174648723

IUPAC2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate
SMILESO=C(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H6O4.H5O10P3/c4-1-2(5)3(6)7;1-11(2,3)9-13(7,8)10-12(4,5)6/h2,4-5H,1H2,(H,6,7);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyFJKYSVPMGUVMDD-UHFFFAOYSA-N
MW364.03 g/mol
LogP-2.27
Rot. Bonds6

About 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate

2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate (PubChem CID 174648723) has the molecular formula C3H11O14P3 and a molecular weight of 364.03 g/mol. Its IUPAC name is 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate.

Molecular Properties

Compound Name2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate
PubChem CID174648723
Molecular FormulaC3H11O14P3
Molecular Weight364.03 g/mol
Exact Mass363.94
IUPAC Name2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate
SMILESO=C(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C3H6O4.H5O10P3/c4-1-2(5)3(6)7;1-11(2,3)9-13(7,8)10-12(4,5)6/h2,4-5H,1H2,(H,6,7);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyFJKYSVPMGUVMDD-UHFFFAOYSA-N
XLogP-2.27
TPSA248.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.03
LogP ≤ 5-2.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoic acid
CID 175601105
tetrakis(2,3-dihydroxypropanoic acid);silane
CID 174191422
alumane;2,3-dihydroxypropanoic acid
CID 173322444
CID 131873477
CID 131873477
CID 158303129
CID 158303129
CID 156591905
CID 156591905
CID 131848730
CID 131848730
2,3-dihydroxypropanoic acid;2-hydroxyacetic acid
CID 135323776
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
CID 170843855
CID 170843855
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate?
The IUPAC name of 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate (CID 174648723) is 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate.
What is the SMILES notation for 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate?
The canonical SMILES for 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate is O=C(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate?
The InChIKey is FJKYSVPMGUVMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4.H5O10P3/c4-1-2(5)3(6)7;1-11(2,3)9-13(7,8)10-12(4,5)6/h2,4-5H,1H2,(H,6,7);(H,7,8)(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate?
2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate has a molecular weight of 364.03 g/mol, XLogP of -2.27, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoic acid;diphosphono hydrogen phosphate is sourced from PubChem (CID 174648723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).