[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate

C20H24N2O10 — CID 2959989

IUPAC[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate
SMILESCC(=O)NC1C(OC(=O)c2cccnc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-10(23)22-16-18(30-13(4)26)17(29-12(3)25)15(9-28-11(2)24)31-20(16)32-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,23)
InChIKeyHTNNEZBGMFRTGQ-UHFFFAOYSA-N
MW452.42 g/mol
LogP-0.11
Rot. Bonds7

About [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate

[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate (PubChem CID 2959989) has the molecular formula C20H24N2O10 and a molecular weight of 452.42 g/mol. Its IUPAC name is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate
PubChem CID2959989
Molecular FormulaC20H24N2O10
Molecular Weight452.42 g/mol
Exact Mass452.14
IUPAC Name[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate
SMILESCC(=O)NC1C(OC(=O)c2cccnc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24N2O10/c1-10(23)22-16-18(30-13(4)26)17(29-12(3)25)15(9-28-11(2)24)31-20(16)32-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,23)
InChIKeyHTNNEZBGMFRTGQ-UHFFFAOYSA-N
XLogP-0.11
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.42
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate (CID 2959989) is [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate is CC(=O)NC1C(OC(=O)c2cccnc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate?
The InChIKey is HTNNEZBGMFRTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O10/c1-10(23)22-16-18(30-13(4)26)17(29-12(3)25)15(9-28-11(2)24)31-20(16)32-19(27)14-6-5-7-21-8-14/h5-8,15-18,20H,9H2,1-4H3,(H,22,23).
What are the key properties of [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate?
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate has a molecular weight of 452.42 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 2959989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).