[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate

C13H16N2O5 — CID 14058078

IUPAC[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1C
InChIInChI=1S/C13H16N2O5/c1-7-6-15(13(18)14-12(7)17)11-5-4-10(8(2)19-11)20-9(3)16/h4-6,8,10-11H,1-3H3,(H,14,17,18)/t8-,10+,11+/m0/s1
InChIKeyNTSFMVHMUNDMAY-JMJZKYOTSA-N
MW280.28 g/mol
LogP0.25
Rot. Bonds2

About [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 14058078) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID14058078
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1C
InChIInChI=1S/C13H16N2O5/c1-7-6-15(13(18)14-12(7)17)11-5-4-10(8(2)19-11)20-9(3)16/h4-6,8,10-11H,1-3H3,(H,14,17,18)/t8-,10+,11+/m0/s1
InChIKeyNTSFMVHMUNDMAY-JMJZKYOTSA-N
XLogP0.25
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11953552
[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14079555
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
1-[(2S,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 727961
1-[(2R,5S)-5-(hydroxy(113C)methyl)-(2,3,4,5-13C4)2,5-dihydrofuran-2-yl]-5-methyl(613C,1,3-15N2)pyrimidine-2,4-dione
CID 11042603
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
5-methyl-1-[(2R,5S)-5-(phosphorosooxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 134564739
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
(2S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-carboxylic acid
CID 70367258
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 10255754

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 14058078) is [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1C.
What is the InChIKey of [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is NTSFMVHMUNDMAY-JMJZKYOTSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7-6-15(13(18)14-12(7)17)11-5-4-10(8(2)19-11)20-9(3)16/h4-6,8,10-11H,1-3H3,(H,14,17,18)/t8-,10+,11+/m0/s1.
What are the key properties of [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 280.28 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 14058078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).