3,4,5-trihydroxy-6-phosphonatooxyhexanoate

C6H10O9P-3 — CID 21130360

IUPAC3,4,5-trihydroxy-6-phosphonatooxyhexanoate
SMILESO=C([O-])CC(O)C(O)C(O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3
InChIKeyLTHDIZOWAIGONP-UHFFFAOYSA-K
MW257.11 g/mol
LogP-4.95
Rot. Bonds7

About 3,4,5-trihydroxy-6-phosphonatooxyhexanoate

3,4,5-trihydroxy-6-phosphonatooxyhexanoate (PubChem CID 21130360) has the molecular formula C6H10O9P-3 and a molecular weight of 257.11 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-phosphonatooxyhexanoate.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-phosphonatooxyhexanoate
PubChem CID21130360
Molecular FormulaC6H10O9P-3
Molecular Weight257.11 g/mol
Exact Mass257.01
IUPAC Name3,4,5-trihydroxy-6-phosphonatooxyhexanoate
SMILESO=C([O-])CC(O)C(O)C(O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3
InChIKeyLTHDIZOWAIGONP-UHFFFAOYSA-K
XLogP-4.95
TPSA173.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 5-4.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,4,5-trihydroxy-6-phosphonatooxyhexanoate with MolForge

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

Launch Full Analysis

Related Compounds

(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 59071501
tripotassium;(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 173236721
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
CID 5460215
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 53393638
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
CID 59142123
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
The IUPAC name of 3,4,5-trihydroxy-6-phosphonatooxyhexanoate (CID 21130360) is 3,4,5-trihydroxy-6-phosphonatooxyhexanoate.
What is the SMILES notation for 3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
The canonical SMILES for 3,4,5-trihydroxy-6-phosphonatooxyhexanoate is O=C([O-])CC(O)C(O)C(O)COP(=O)([O-])[O-].
What is the InChIKey of 3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
The InChIKey is LTHDIZOWAIGONP-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3.
What are the key properties of 3,4,5-trihydroxy-6-phosphonatooxyhexanoate?
3,4,5-trihydroxy-6-phosphonatooxyhexanoate has a molecular weight of 257.11 g/mol, XLogP of -4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-phosphonatooxyhexanoate is sourced from PubChem (CID 21130360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).