1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid

C6H9O10P — CID 18534068

IUPAC1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H9O10P/c7-3(8)1-2(4(9)10)6(13,5(11)12)17(14,15)16/h2,13H,1H2,(H,7,8)(H,9,10)(H,11,12)(H2,14,15,16)
InChIKeyBOXPXLFVWVZCIU-UHFFFAOYSA-N
MW272.10 g/mol
LogP-1.89
Rot. Bonds6

About 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid

1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid (PubChem CID 18534068) has the molecular formula C6H9O10P and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
PubChem CID18534068
Molecular FormulaC6H9O10P
Molecular Weight272.10 g/mol
Exact Mass271.99
IUPAC Name1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H9O10P/c7-3(8)1-2(4(9)10)6(13,5(11)12)17(14,15)16/h2,13H,1H2,(H,7,8)(H,9,10)(H,11,12)(H2,14,15,16)
InChIKeyBOXPXLFVWVZCIU-UHFFFAOYSA-N
XLogP-1.89
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.10
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloropropane-1,1,2,3-tetracarboxylic acid
CID 88740081
1-methylpropane-1,1,2,3-tetracarboxylic acid
CID 101279085
3-hydroxypentane-1,2,3-tricarboxylic acid
CID 19799958
sodium;hydride;3-hydroxybutane-1,2,3-tricarboxylic acid
CID 175068957
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
3-phosphorosobutane-1,2,3-tricarboxylic acid
CID 174406294
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
CID 18519476
calcium;hydride;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 174903110
2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 139534760
1-[4-oxo-4-(1,2,3,4-tetracarboxy-1-phosphonobutoxy)but-2-enoyl]oxy-1-phosphonobutane-1,2,3,4-tetracarboxylic acid
CID 57228678
3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
CID 90023765

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid (CID 18534068) is 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid?
The InChIKey is BOXPXLFVWVZCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O10P/c7-3(8)1-2(4(9)10)6(13,5(11)12)17(14,15)16/h2,13H,1H2,(H,7,8)(H,9,10)(H,11,12)(H2,14,15,16).
What are the key properties of 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid?
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid has a molecular weight of 272.10 g/mol, XLogP of -1.89, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).