methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate

C16H24N2O6 — CID 71241389

IUPACmethyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate
SMILESCCCCOC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C16H24N2O6/c1-4-5-8-23-10-11-16(2,14(20)22-3)9-13(24-11)18-7-6-12(19)17-15(18)21/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,19,21)/t11-,13+,16-/m1/s1
InChIKeyLFVHWPNBAYCJJD-PVXIVEMSSA-N
MW340.38 g/mol
LogP0.82
Rot. Bonds7

About methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate

methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate (PubChem CID 71241389) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate
PubChem CID71241389
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Namemethyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate
SMILESCCCCOC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C16H24N2O6/c1-4-5-8-23-10-11-16(2,14(20)22-3)9-13(24-11)18-7-6-12(19)17-15(18)21/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,19,21)/t11-,13+,16-/m1/s1
InChIKeyLFVHWPNBAYCJJD-PVXIVEMSSA-N
XLogP0.82
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate with MolForge

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Related Compounds

methyl 5-(2,4-dioxopyrimidin-1-yl)-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 59278885
diethyl (2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-2,3-dicarboxylate
CID 25062289
1-[(2R,3R,5R)-5-(butoxymethyl)-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 130425924
1-[(2R,4S,5R)-4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70457581
methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(hexanoyloxy)oxolan-2-yl]methyl hexanoate
CID 101181117
1-[(2S,5S)-4,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 509512
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
1-[(2R,4S,5R)-5-(3-aminopropoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 20700893
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hexanoyloxy-2-(hydroxymethyl)oxolan-3-yl] hexanoate
CID 101181118
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate (CID 71241389) is methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate is CCCCOC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)C[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate?
The InChIKey is LFVHWPNBAYCJJD-PVXIVEMSSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-4-5-8-23-10-11-16(2,14(20)22-3)9-13(24-11)18-7-6-12(19)17-15(18)21/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,19,21)/t11-,13+,16-/m1/s1.
What are the key properties of methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate?
methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate is sourced from PubChem (CID 71241389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).