3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate

C16H21N3O8 — CID 74603426

IUPAC3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate
SMILESCN(CCCC(=O)c1ccc[n+](C2OC(C(=O)[O-])C(O)C(O)C2O)c1)N=O
InChIInChI=1S/C16H21N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,11-15,21-23H,3,5-6H2,1H3
InChIKeyOCZWZVHMLRFHQX-UHFFFAOYSA-N
MW383.36 g/mol
LogP-2.72
Rot. Bonds8

About 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate

3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate (PubChem CID 74603426) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate
PubChem CID74603426
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Name3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate
SMILESCN(CCCC(=O)c1ccc[n+](C2OC(C(=O)[O-])C(O)C(O)C2O)c1)N=O
InChIInChI=1S/C16H21N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,11-15,21-23H,3,5-6H2,1H3
InChIKeyOCZWZVHMLRFHQX-UHFFFAOYSA-N
XLogP-2.72
TPSA163.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 5-2.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The IUPAC name of 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate (CID 74603426) is 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate.
What is the SMILES notation for 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The canonical SMILES for 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate is CN(CCCC(=O)c1ccc[n+](C2OC(C(=O)[O-])C(O)C(O)C2O)c1)N=O.
What is the InChIKey of 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
The InChIKey is OCZWZVHMLRFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-18(17-26)6-3-5-10(20)9-4-2-7-19(8-9)15-13(23)11(21)12(22)14(27-15)16(24)25/h2,4,7-8,11-15,21-23H,3,5-6H2,1H3.
What are the key properties of 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate?
3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of -2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[3-[4-[methyl(nitroso)amino]butanoyl]pyridin-1-ium-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 74603426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).