2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate

C7H10O9P-3 — CID 71463552

IUPAC2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate
SMILESO=C([O-])C1(O)CC(O)C(O)C(CP(=O)([O-])[O-])O1
InChIInChI=1S/C7H13O9P/c8-3-1-7(12,6(10)11)16-4(5(3)9)2-17(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3
InChIKeyUOPYFOQOJAFFKM-UHFFFAOYSA-K
MW269.12 g/mol
LogP-5.15
Rot. Bonds3

About 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate

2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate (PubChem CID 71463552) has the molecular formula C7H10O9P-3 and a molecular weight of 269.12 g/mol. Its IUPAC name is 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate.

Molecular Properties

Compound Name2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate
PubChem CID71463552
Molecular FormulaC7H10O9P-3
Molecular Weight269.12 g/mol
Exact Mass269.01
IUPAC Name2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate
SMILESO=C([O-])C1(O)CC(O)C(O)C(CP(=O)([O-])[O-])O1
InChIInChI=1S/C7H13O9P/c8-3-1-7(12,6(10)11)16-4(5(3)9)2-17(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3
InChIKeyUOPYFOQOJAFFKM-UHFFFAOYSA-K
XLogP-5.15
TPSA173.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.12
LogP ≤ 5-5.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate?
The IUPAC name of 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate (CID 71463552) is 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate.
What is the SMILES notation for 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate?
The canonical SMILES for 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate is O=C([O-])C1(O)CC(O)C(O)C(CP(=O)([O-])[O-])O1.
What is the InChIKey of 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate?
The InChIKey is UOPYFOQOJAFFKM-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H13O9P/c8-3-1-7(12,6(10)11)16-4(5(3)9)2-17(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3.
What are the key properties of 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate?
2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate has a molecular weight of 269.12 g/mol, XLogP of -5.15, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxy-6-(phosphonatomethyl)oxane-2-carboxylate is sourced from PubChem (CID 71463552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).