2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid

C8H15O10P — CID 159754254

IUPAC2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C[C@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C8H15O10P/c9-5(10)1-3-6(11)8(13)7(12)4(18-3)2-17-19(14,15)16/h3-4,6-8,11-13H,1-2H2,(H,9,10)(H2,14,15,16)/t3-,4?,6?,7-,8-/m1/s1
InChIKeyGBCBYIHGFZDDSH-JWVWFLLUSA-N
MW302.17 g/mol
LogP-2.58
Rot. Bonds5

About 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid

2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid (PubChem CID 159754254) has the molecular formula C8H15O10P and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
PubChem CID159754254
Molecular FormulaC8H15O10P
Molecular Weight302.17 g/mol
Exact Mass302.04
IUPAC Name2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C[C@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C8H15O10P/c9-5(10)1-3-6(11)8(13)7(12)4(18-3)2-17-19(14,15)16/h3-4,6-8,11-13H,1-2H2,(H,9,10)(H2,14,15,16)/t3-,4?,6?,7-,8-/m1/s1
InChIKeyGBCBYIHGFZDDSH-JWVWFLLUSA-N
XLogP-2.58
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.17
LogP ≤ 5-2.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 131865245
CID 131865245
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(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
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
CID 163774685
CID 163774685
CID 133112741
CID 133112741
[(2R,3S,4R,5R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]methyl dihydrogen phosphate
CID 140635283
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 46936503

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid (CID 159754254) is 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid is O=C(O)C[C@H]1OC(COP(=O)(O)O)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid?
The InChIKey is GBCBYIHGFZDDSH-JWVWFLLUSA-N. The full InChI is InChI=1S/C8H15O10P/c9-5(10)1-3-6(11)8(13)7(12)4(18-3)2-17-19(14,15)16/h3-4,6-8,11-13H,1-2H2,(H,9,10)(H2,14,15,16)/t3-,4?,6?,7-,8-/m1/s1.
What are the key properties of 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid?
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid has a molecular weight of 302.17 g/mol, XLogP of -2.58, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 159754254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).