[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate

C6H11O9P — CID 6398616

IUPAC[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
SMILESO=C1OC(COP(=O)(O)O)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2?,3-,4-,5?/m1/s1
InChIKeyIJOJIVNDFQSGAB-UUUZDELHSA-N
MW258.12 g/mol
LogP-2.90
Rot. Bonds3

About [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate

[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate (PubChem CID 6398616) has the molecular formula C6H11O9P and a molecular weight of 258.12 g/mol. Its IUPAC name is [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
PubChem CID6398616
Molecular FormulaC6H11O9P
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate
SMILESO=C1OC(COP(=O)(O)O)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2?,3-,4-,5?/m1/s1
InChIKeyIJOJIVNDFQSGAB-UUUZDELHSA-N
XLogP-2.90
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]methyl dihydrogen phosphate
CID 101466754
sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 23665288
CID 131865245
CID 131865245
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
barium(2+);hydride;[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 173352052
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946
[(2R,3R,5S)-3,5,6-trihydroxy-4-oxooxan-2-yl]methyl dihydrogen phosphate
CID 71668264
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254
CID 163774685
CID 163774685

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate (CID 6398616) is [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate is O=C1OC(COP(=O)(O)O)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is IJOJIVNDFQSGAB-UUUZDELHSA-N. The full InChI is InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2?,3-,4-,5?/m1/s1.
What are the key properties of [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate?
[(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 258.12 g/mol, XLogP of -2.90, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 6398616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).