[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate

C6H10ClO8P-2 — CID 135056618

IUPAC[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
SMILESO=C(COP(=O)([O-])[O-])C(O)C(O)[C@@H](O)CCl
InChIInChI=1S/C6H12ClO8P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-6,8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5?,6?/m0/s1
InChIKeyCXNZMHDRXNETEU-ORLPHIGFSA-L
MW276.57 g/mol
LogP-3.28
Rot. Bonds7

About [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate

[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate (PubChem CID 135056618) has the molecular formula C6H10ClO8P-2 and a molecular weight of 276.57 g/mol. Its IUPAC name is [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate.

Molecular Properties

Compound Name[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
PubChem CID135056618
Molecular FormulaC6H10ClO8P-2
Molecular Weight276.57 g/mol
Exact Mass275.98
IUPAC Name[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
SMILESO=C(COP(=O)([O-])[O-])C(O)C(O)[C@@H](O)CCl
InChIInChI=1S/C6H12ClO8P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-6,8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5?,6?/m0/s1
InChIKeyCXNZMHDRXNETEU-ORLPHIGFSA-L
XLogP-3.28
TPSA150.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.57
LogP ≤ 5-3.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
CID 164512399
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
CID 135070166
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
magnesium;hydride;phosphono (3,4,5,6-tetrahydroxy-2-oxohexyl) hydrogen phosphate
CID 174961959
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948

Frequently Asked Questions

What is the IUPAC name of [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate?
The IUPAC name of [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate (CID 135056618) is [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate.
What is the SMILES notation for [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate?
The canonical SMILES for [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate is O=C(COP(=O)([O-])[O-])C(O)C(O)[C@@H](O)CCl.
What is the InChIKey of [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate?
The InChIKey is CXNZMHDRXNETEU-ORLPHIGFSA-L. The full InChI is InChI=1S/C6H12ClO8P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-6,8,10-11H,1-2H2,(H2,12,13,14)/p-2/t3-,5?,6?/m0/s1.
What are the key properties of [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate?
[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate has a molecular weight of 276.57 g/mol, XLogP of -3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate is sourced from PubChem (CID 135056618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).