3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid

C6H13O16P3 — CID 87534689

IUPAC3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
SMILESO=C(O)C(COP(=O)(O)OCC(OP(=O)(O)O)C(=O)O)OP(=O)(O)O
InChIInChI=1S/C6H13O16P3/c7-5(8)3(21-23(11,12)13)1-19-25(17,18)20-2-4(6(9)10)22-24(14,15)16/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,17,18)(H2,11,12,13)(H2,14,15,16)
InChIKeyAJUNAOBEFODTGU-UHFFFAOYSA-N
MW434.08 g/mol
LogP-1.75
Rot. Bonds12

About 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid

3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid (PubChem CID 87534689) has the molecular formula C6H13O16P3 and a molecular weight of 434.08 g/mol. Its IUPAC name is 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid.

Molecular Properties

Compound Name3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
PubChem CID87534689
Molecular FormulaC6H13O16P3
Molecular Weight434.08 g/mol
Exact Mass433.94
IUPAC Name3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
SMILESO=C(O)C(COP(=O)(O)OCC(OP(=O)(O)O)C(=O)O)OP(=O)(O)O
InChIInChI=1S/C6H13O16P3/c7-5(8)3(21-23(11,12)13)1-19-25(17,18)20-2-4(6(9)10)22-24(14,15)16/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,17,18)(H2,11,12,13)(H2,14,15,16)
InChIKeyAJUNAOBEFODTGU-UHFFFAOYSA-N
XLogP-1.75
TPSA263.88 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.08
LogP ≤ 5-1.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-3-hydroxypropanoic acid
CID 54283572
2-amino-2-(hydroxymethyl)propane-1,3-diol;(2R)-2,3-diphosphonooxypropanoic acid
CID 71311656
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid
CID 91031319
bis(2,3,3-trifluoropropyl) hydrogen phosphate
CID 159316002
(1-amino-1-oxohexan-2-yl) dihydrogen phosphate
CID 141187806
(1-amino-4-bromo-3-oxobutan-2-yl) dihydrogen phosphate
CID 87110734
[3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-dihydroxypropyl] hydrogen phosphate
CID 54575234
sodium;acetic acid;diethyl hydrogen phosphate;hydride
CID 175141912
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
CID 175855975
CID 175855975

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid?
The IUPAC name of 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid (CID 87534689) is 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid.
What is the SMILES notation for 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid?
The canonical SMILES for 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid is O=C(O)C(COP(=O)(O)OCC(OP(=O)(O)O)C(=O)O)OP(=O)(O)O.
What is the InChIKey of 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid?
The InChIKey is AJUNAOBEFODTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O16P3/c7-5(8)3(21-23(11,12)13)1-19-25(17,18)20-2-4(6(9)10)22-24(14,15)16/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,17,18)(H2,11,12,13)(H2,14,15,16).
What are the key properties of 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid?
3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid has a molecular weight of 434.08 g/mol, XLogP of -1.75, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid is sourced from PubChem (CID 87534689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).