[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate

C12H15NO5 — CID 174631131

IUPAC[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OC2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C12H15NO5/c1-7-2-8(5-13-4-7)12(16)18-11-3-9(15)10(6-14)17-11/h2,4-5,9-11,14-15H,3,6H2,1H3/t9-,10+,11?/m0/s1
InChIKeyKOXKQXFRHMHSJH-MTULOOOASA-N
MW253.25 g/mol
LogP0.02
Rot. Bonds3

About [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate

[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate (PubChem CID 174631131) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate
PubChem CID174631131
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate
SMILESCc1cncc(C(=O)OC2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C12H15NO5/c1-7-2-8(5-13-4-7)12(16)18-11-3-9(15)10(6-14)17-11/h2,4-5,9-11,14-15H,3,6H2,1H3/t9-,10+,11?/m0/s1
InChIKeyKOXKQXFRHMHSJH-MTULOOOASA-N
XLogP0.02
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate?
The IUPAC name of [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate (CID 174631131) is [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate.
What is the SMILES notation for [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate?
The canonical SMILES for [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate is Cc1cncc(C(=O)OC2C[C@H](O)[C@@H](CO)O2)c1.
What is the InChIKey of [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate?
The InChIKey is KOXKQXFRHMHSJH-MTULOOOASA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-2-8(5-13-4-7)12(16)18-11-3-9(15)10(6-14)17-11/h2,4-5,9-11,14-15H,3,6H2,1H3/t9-,10+,11?/m0/s1.
What are the key properties of [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate?
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 174631131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).