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[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate

C15H22N2O4 — CID 163914863

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
SMILESCC[C@@H]1OC(c2ccncc2N)C[C@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C15H22N2O4/c1-4-13-15(3,19)14(20-9(2)18)7-12(21-13)10-5-6-17-8-11(10)16/h5-6,8,12-14,19H,4,7,16H2,1-3H3/t12?,13-,14-,15-/m0/s1
InChIKeyQVIYMVBUVYCHTA-WLUIXCMPSA-N
MW294.35 g/mol
LogP1.59
Rot. Bonds3

About [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate

[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate (PubChem CID 163914863) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
PubChem CID163914863
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate
SMILESCC[C@@H]1OC(c2ccncc2N)C[C@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C15H22N2O4/c1-4-13-15(3,19)14(20-9(2)18)7-12(21-13)10-5-6-17-8-11(10)16/h5-6,8,12-14,19H,4,7,16H2,1-3H3/t12?,13-,14-,15-/m0/s1
InChIKeyQVIYMVBUVYCHTA-WLUIXCMPSA-N
XLogP1.59
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate (CID 163914863) is [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate is CC[C@@H]1OC(c2ccncc2N)C[C@H](OC(C)=O)[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
The InChIKey is QVIYMVBUVYCHTA-WLUIXCMPSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-13-15(3,19)14(20-9(2)18)7-12(21-13)10-5-6-17-8-11(10)16/h5-6,8,12-14,19H,4,7,16H2,1-3H3/t12?,13-,14-,15-/m0/s1.
What are the key properties of [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate?
[(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate has a molecular weight of 294.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-6-(3-amino-4-pyridinyl)-2-ethyl-3-hydroxy-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 163914863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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