[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate

C18H22N2O8 — CID 57385458

IUPAC[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccc([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(OC(C)=O)n1
InChIInChI=1S/C18H22N2O8/c1-9(21)19-17-6-5-13(18(20-17)27-12(4)24)14-7-15(26-11(3)23)16(28-14)8-25-10(2)22/h5-6,14-16H,7-8H2,1-4H3,(H,19,20,21)/t14-,15+,16-/m1/s1
InChIKeyROZMVUMKLXLYIJ-OWCLPIDISA-N
MW394.38 g/mol
LogP1.29
Rot. Bonds6

About [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate

[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate (PubChem CID 57385458) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate
PubChem CID57385458
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Name[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccc([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(OC(C)=O)n1
InChIInChI=1S/C18H22N2O8/c1-9(21)19-17-6-5-13(18(20-17)27-12(4)24)14-7-15(26-11(3)23)16(28-14)8-25-10(2)22/h5-6,14-16H,7-8H2,1-4H3,(H,19,20,21)/t14-,15+,16-/m1/s1
InChIKeyROZMVUMKLXLYIJ-OWCLPIDISA-N
XLogP1.29
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate
CID 11463484
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-(3-acetyl-2,4,6-triacetyloxyphenyl)oxan-2-yl]methyl acetate
CID 101128167
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate
CID 101333904
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408932

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate (CID 57385458) is [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1ccc([C@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(OC(C)=O)n1.
What is the InChIKey of [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is ROZMVUMKLXLYIJ-OWCLPIDISA-N. The full InChI is InChI=1S/C18H22N2O8/c1-9(21)19-17-6-5-13(18(20-17)27-12(4)24)14-7-15(26-11(3)23)16(28-14)8-25-10(2)22/h5-6,14-16H,7-8H2,1-4H3,(H,19,20,21)/t14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 394.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-acetamido-2-acetyloxy-3-pyridinyl)-3-acetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 57385458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).