[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

C12H13N3O5 — CID 67875666

IUPAC[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C#N)CC[C@@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H13N3O5/c1-8(16)19-7-12(6-13)4-2-10(20-12)15-5-3-9(17)14-11(15)18/h3,5,10H,2,4,7H2,1H3,(H,14,17,18)/t10-,12-/m0/s1
InChIKeyDIYZVYAKDZRKSA-JQWIXIFHSA-N
MW279.25 g/mol
LogP-0.33
Rot. Bonds3

About [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate

[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 67875666) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
PubChem CID67875666
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C#N)CC[C@@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C12H13N3O5/c1-8(16)19-7-12(6-13)4-2-10(20-12)15-5-3-9(17)14-11(15)18/h3,5,10H,2,4,7H2,1H3,(H,14,17,18)/t10-,12-/m0/s1
InChIKeyDIYZVYAKDZRKSA-JQWIXIFHSA-N
XLogP-0.33
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 54125745
1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(2-oxopropyl)oxolane-2-carbonitrile
CID 54264197
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl oxane-4-carboxylate
CID 172580921
1-[(5R)-5-cyclopropyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154937522
[3-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(2-triethylsilylethynyl)oxolan-2-yl]methyl acetate
CID 22451313
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
CID 87400907
[(2R,3S,4S)-3,4-diacetyloxy-2-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 71101441
1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 163543710
1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
CID 25269719
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate (CID 67875666) is [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@@]1(C#N)CC[C@@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is DIYZVYAKDZRKSA-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-8(16)19-7-12(6-13)4-2-10(20-12)15-5-3-9(17)14-11(15)18/h3,5,10H,2,4,7H2,1H3,(H,14,17,18)/t10-,12-/m0/s1.
What are the key properties of [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate?
[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 279.25 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 67875666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).