[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate

C6H13O8P — CID 87318834

IUPAC[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)OP(=O)(O)O
InChIInChI=1S/C6H13O8P/c1-3(8)5(9)6(10)4(2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H2,11,12,13)/t3-,4+,5-,6-/m1/s1
InChIKeyQQIUCVDMGGHZEF-JGWLITMVSA-N
MW244.14 g/mol
LogP-2.23
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate (PubChem CID 87318834) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate
PubChem CID87318834
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate
SMILESC[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)OP(=O)(O)O
InChIInChI=1S/C6H13O8P/c1-3(8)5(9)6(10)4(2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H2,11,12,13)/t3-,4+,5-,6-/m1/s1
InChIKeyQQIUCVDMGGHZEF-JGWLITMVSA-N
XLogP-2.23
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate (CID 87318834) is [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate is C[C@@H](O)[C@@H](O)[C@H](O)[C@H](C=O)OP(=O)(O)O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate?
The InChIKey is QQIUCVDMGGHZEF-JGWLITMVSA-N. The full InChI is InChI=1S/C6H13O8P/c1-3(8)5(9)6(10)4(2-7)14-15(11,12)13/h2-6,8-10H,1H3,(H2,11,12,13)/t3-,4+,5-,6-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate has a molecular weight of 244.14 g/mol, XLogP of -2.23, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 87318834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).