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

C6H12ClO8P — CID 87935756

IUPAC[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@@H](Cl)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H12ClO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
InChIKeyGJZZWPRIJGJZRI-KVTDHHQDSA-N
MW278.58 g/mol
LogP-2.02
Rot. Bonds7

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

[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate (PubChem CID 87935756) has the molecular formula C6H12ClO8P and a molecular weight of 278.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
PubChem CID87935756
Molecular FormulaC6H12ClO8P
Molecular Weight278.58 g/mol
Exact Mass278.00
IUPAC Name[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@@H](Cl)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H12ClO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
InChIKeyGJZZWPRIJGJZRI-KVTDHHQDSA-N
XLogP-2.02
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 5-2.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
[(3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate
CID 45109785
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
CID 131881916
CID 131881916
CID 156594754
CID 156594754
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
[(2S,3R)-2,3-dihydroxy-4-oxobutyl] dihydrogen phosphate
CID 46936836
O-methylhydroxylamine;bis([(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate)
CID 87931146
O-methylhydroxylamine;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87280261
trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl]azanium
CID 87445458

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate (CID 87935756) is [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate is O=C[C@@H](Cl)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
The InChIKey is GJZZWPRIJGJZRI-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H12ClO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate?
[(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate has a molecular weight of 278.58 g/mol, XLogP of -2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-chloro-2,3,4-trihydroxy-6-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 87935756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).