[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate

C12H16N2O6 — CID 70894812

IUPAC[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
SMILESCC(=O)OC[C@H](CCn1ccc(=O)[nH]c1=O)OC(C)=O
InChIInChI=1S/C12H16N2O6/c1-8(15)19-7-10(20-9(2)16)3-5-14-6-4-11(17)13-12(14)18/h4,6,10H,3,5,7H2,1-2H3,(H,13,17,18)/t10-/m0/s1
InChIKeyJCNPRBLBLQUNLP-JTQLQIEISA-N
MW284.27 g/mol
LogP-0.58
Rot. Bonds6

About [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate

[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate (PubChem CID 70894812) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
PubChem CID70894812
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
SMILESCC(=O)OC[C@H](CCn1ccc(=O)[nH]c1=O)OC(C)=O
InChIInChI=1S/C12H16N2O6/c1-8(15)19-7-10(20-9(2)16)3-5-14-6-4-11(17)13-12(14)18/h4,6,10H,3,5,7H2,1-2H3,(H,13,17,18)/t10-/m0/s1
InChIKeyJCNPRBLBLQUNLP-JTQLQIEISA-N
XLogP-0.58
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate (CID 70894812) is [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate is CC(=O)OC[C@H](CCn1ccc(=O)[nH]c1=O)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
The InChIKey is JCNPRBLBLQUNLP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6/c1-8(15)19-7-10(20-9(2)16)3-5-14-6-4-11(17)13-12(14)18/h4,6,10H,3,5,7H2,1-2H3,(H,13,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate has a molecular weight of 284.27 g/mol, XLogP of -0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate is sourced from PubChem (CID 70894812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).