[acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate

C12H13N3O7 — CID 70143351

IUPAC[acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1nc2c(=O)n(C)c(=O)n(C)c2o1
InChIInChI=1S/C12H13N3O7/c1-5(16)20-11(21-6(2)17)8-13-7-9(18)14(3)12(19)15(4)10(7)22-8/h11H,1-4H3
InChIKeyRGDAQHFUAMONIX-UHFFFAOYSA-N
MW311.25 g/mol
LogP-0.65
Rot. Bonds3

About [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate

[acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate (PubChem CID 70143351) has the molecular formula C12H13N3O7 and a molecular weight of 311.25 g/mol. Its IUPAC name is [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate
PubChem CID70143351
Molecular FormulaC12H13N3O7
Molecular Weight311.25 g/mol
Exact Mass311.08
IUPAC Name[acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1nc2c(=O)n(C)c(=O)n(C)c2o1
InChIInChI=1S/C12H13N3O7/c1-5(16)20-11(21-6(2)17)8-13-7-9(18)14(3)12(19)15(4)10(7)22-8/h11H,1-4H3
InChIKeyRGDAQHFUAMONIX-UHFFFAOYSA-N
XLogP-0.65
TPSA122.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate?
The IUPAC name of [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate (CID 70143351) is [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate?
The canonical SMILES for [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate is CC(=O)OC(OC(C)=O)c1nc2c(=O)n(C)c(=O)n(C)c2o1.
What is the InChIKey of [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate?
The InChIKey is RGDAQHFUAMONIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O7/c1-5(16)20-11(21-6(2)17)8-13-7-9(18)14(3)12(19)15(4)10(7)22-8/h11H,1-4H3.
What are the key properties of [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate?
[acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate has a molecular weight of 311.25 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4,6-dimethyl-5,7-dioxo-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)methyl] acetate is sourced from PubChem (CID 70143351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).