[(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate

C8H17O9P — CID 135070483

IUPAC[(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate
SMILESCOCC1CC(O)C(O)[C@](O)(COP(=O)(O)O)O1
InChIInChI=1S/C8H17O9P/c1-15-3-5-2-6(9)7(10)8(11,17-5)4-16-18(12,13)14/h5-7,9-11H,2-4H2,1H3,(H2,12,13,14)/t5?,6?,7?,8-/m0/s1
InChIKeyZIENWYCEKSPRAI-AWEWAEBESA-N
MW288.19 g/mol
LogP-2.06
Rot. Bonds5

About [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate

[(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate (PubChem CID 135070483) has the molecular formula C8H17O9P and a molecular weight of 288.19 g/mol. Its IUPAC name is [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate
PubChem CID135070483
Molecular FormulaC8H17O9P
Molecular Weight288.19 g/mol
Exact Mass288.06
IUPAC Name[(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate
SMILESCOCC1CC(O)C(O)[C@](O)(COP(=O)(O)O)O1
InChIInChI=1S/C8H17O9P/c1-15-3-5-2-6(9)7(10)8(11,17-5)4-16-18(12,13)14/h5-7,9-11H,2-4H2,1H3,(H2,12,13,14)/t5?,6?,7?,8-/m0/s1
InChIKeyZIENWYCEKSPRAI-AWEWAEBESA-N
XLogP-2.06
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate (CID 135070483) is [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate is COCC1CC(O)C(O)[C@](O)(COP(=O)(O)O)O1.
What is the InChIKey of [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ZIENWYCEKSPRAI-AWEWAEBESA-N. The full InChI is InChI=1S/C8H17O9P/c1-15-3-5-2-6(9)7(10)8(11,17-5)4-16-18(12,13)14/h5-7,9-11H,2-4H2,1H3,(H2,12,13,14)/t5?,6?,7?,8-/m0/s1.
What are the key properties of [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate?
[(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 288.19 g/mol, XLogP of -2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3,4-trihydroxy-6-(methoxymethyl)oxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135070483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).