3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid

C14H16N2O11 — CID 101026195

IUPAC3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16N2O11/c17-8-2-1-6(16(24)25)4-15(8)14-13(23)12(22)11(21)7(27-14)5-26-10(20)3-9(18)19/h1-2,4,7,11-14,21-23H,3,5H2,(H,18,19)/t7-,11-,12+,13-,14-/m1/s1
InChIKeyFDWJBMZAPYJIPI-FXXKZNHDSA-N
MW388.29 g/mol
LogP-2.25
Rot. Bonds6

About 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid (PubChem CID 101026195) has the molecular formula C14H16N2O11 and a molecular weight of 388.29 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid
PubChem CID101026195
Molecular FormulaC14H16N2O11
Molecular Weight388.29 g/mol
Exact Mass388.08
IUPAC Name3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16N2O11/c17-8-2-1-6(16(24)25)4-15(8)14-13(23)12(22)11(21)7(27-14)5-26-10(20)3-9(18)19/h1-2,4,7,11-14,21-23H,3,5H2,(H,18,19)/t7-,11-,12+,13-,14-/m1/s1
InChIKeyFDWJBMZAPYJIPI-FXXKZNHDSA-N
XLogP-2.25
TPSA198.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid (CID 101026195) is 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid?
The InChIKey is FDWJBMZAPYJIPI-FXXKZNHDSA-N. The full InChI is InChI=1S/C14H16N2O11/c17-8-2-1-6(16(24)25)4-15(8)14-13(23)12(22)11(21)7(27-14)5-26-10(20)3-9(18)19/h1-2,4,7,11-14,21-23H,3,5H2,(H,18,19)/t7-,11-,12+,13-,14-/m1/s1.
What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid?
3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid has a molecular weight of 388.29 g/mol, XLogP of -2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(5-nitro-2-oxo-1-pyridinyl)oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 101026195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).