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

C6H13O9P — CID 6101690

IUPAC[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
InChIKeyVFRROHXSMXFLSN-KVTDHHQDSA-N
MW260.13 g/mol
LogP-3.26
Rot. Bonds7

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

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (PubChem CID 6101690) has the molecular formula C6H13O9P and a molecular weight of 260.13 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
PubChem CID6101690
Molecular FormulaC6H13O9P
Molecular Weight260.13 g/mol
Exact Mass260.03
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1
InChIKeyVFRROHXSMXFLSN-KVTDHHQDSA-N
XLogP-3.26
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.13
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate (CID 6101690) is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
The InChIKey is VFRROHXSMXFLSN-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate?
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate has a molecular weight of 260.13 g/mol, XLogP of -3.26, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate is sourced from PubChem (CID 6101690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).