[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C13H17N3O5 — CID 14750607

IUPAC[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccn([C@H]2CC[C@@H](COC(C)=O)O2)c(=O)n1
InChIInChI=1S/C13H17N3O5/c1-8(17)14-11-5-6-16(13(19)15-11)12-4-3-10(21-12)7-20-9(2)18/h5-6,10,12H,3-4,7H2,1-2H3,(H,14,15,17,19)/t10-,12+/m0/s1
InChIKeyLBFZYGWAPSEWPD-CMPLNLGQSA-N
MW295.30 g/mol
LogP0.44
Rot. Bonds4

About [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 14750607) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID14750607
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccn([C@H]2CC[C@@H](COC(C)=O)O2)c(=O)n1
InChIInChI=1S/C13H17N3O5/c1-8(17)14-11-5-6-16(13(19)15-11)12-4-3-10(21-12)7-20-9(2)18/h5-6,10,12H,3-4,7H2,1-2H3,(H,14,15,17,19)/t10-,12+/m0/s1
InChIKeyLBFZYGWAPSEWPD-CMPLNLGQSA-N
XLogP0.44
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 14750607) is [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)Nc1ccn([C@H]2CC[C@@H](COC(C)=O)O2)c(=O)n1.
What is the InChIKey of [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is LBFZYGWAPSEWPD-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(17)14-11-5-6-16(13(19)15-11)12-4-3-10(21-12)7-20-9(2)18/h5-6,10,12H,3-4,7H2,1-2H3,(H,14,15,17,19)/t10-,12+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 295.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 14750607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).