(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate

C12H16N4O4 — CID 102157464

IUPAC(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2COC(=O)C(C)(C)C
InChIInChI=1S/C12H16N4O4/c1-12(2,3)10(18)20-6-16-5-13-8-7(16)9(17)14-11(19)15(8)4/h5H,6H2,1-4H3,(H,14,17,19)
InChIKeyQWBATCASEXLNLA-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.03
Rot. Bonds2

About (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate

(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate (PubChem CID 102157464) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
PubChem CID102157464
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2COC(=O)C(C)(C)C
InChIInChI=1S/C12H16N4O4/c1-12(2,3)10(18)20-6-16-5-13-8-7(16)9(17)14-11(19)15(8)4/h5H,6H2,1-4H3,(H,14,17,19)
InChIKeyQWBATCASEXLNLA-UHFFFAOYSA-N
XLogP-0.03
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 154323875
(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
CID 57281914
3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
CID 54276959
2-(3-methyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 7304333
[1-(2,2-dimethylpropanoyloxymethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
CID 15115633
7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
CID 160857358
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
CID 91662456
3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
CID 126460105
3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
CID 4290994
ethane;methane;(4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 158474747
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate (CID 102157464) is (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate is Cn1c(=O)[nH]c(=O)c2c1ncn2COC(=O)C(C)(C)C.
What is the InChIKey of (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is QWBATCASEXLNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(2,3)10(18)20-6-16-5-13-8-7(16)9(17)14-11(19)15(8)4/h5H,6H2,1-4H3,(H,14,17,19).
What are the key properties of (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate?
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 280.28 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102157464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).