2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid

C12H18O20P2 — CID 90205726

IUPAC2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.O=C(O)CC(O)(CC(=O)OP(=O)(O)O)C(=O)O
InChIInChI=1S/2C6H9O10P/c7-3(8)1-6(12,5(10)11)2-4(9)16-17(13,14)15;7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,10,11)(H2,13,14,15);1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyVYLWBXOKCJPVCI-UHFFFAOYSA-N
MW544.20 g/mol
LogP-2.83
Rot. Bonds13

About 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid

2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid (PubChem CID 90205726) has the molecular formula C12H18O20P2 and a molecular weight of 544.20 g/mol. Its IUPAC name is 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
PubChem CID90205726
Molecular FormulaC12H18O20P2
Molecular Weight544.20 g/mol
Exact Mass543.99
IUPAC Name2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.O=C(O)CC(O)(CC(=O)OP(=O)(O)O)C(=O)O
InChIInChI=1S/2C6H9O10P/c7-3(8)1-6(12,5(10)11)2-4(9)16-17(13,14)15;7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,10,11)(H2,13,14,15);1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyVYLWBXOKCJPVCI-UHFFFAOYSA-N
XLogP-2.83
TPSA357.32 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500544.20
LogP ≤ 5-2.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

pentacalcium;copper;hydride;bis(2-phosphonooxypropane-1,2,3-tricarboxylic acid)
CID 173287882
trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
CID 173324117
2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride
CID 88644552
tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173231749
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
CID 174874733
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid (CID 90205726) is 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(OP(=O)(O)O)C(=O)O.O=C(O)CC(O)(CC(=O)OP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VYLWBXOKCJPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9O10P/c7-3(8)1-6(12,5(10)11)2-4(9)16-17(13,14)15;7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,10,11)(H2,13,14,15);1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid?
2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid has a molecular weight of 544.20 g/mol, XLogP of -2.83, 13 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 90205726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).