(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate

C14H20N4O4 — CID 57281914

IUPAC(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
SMILESCCCn1c(=O)[nH]c2c(ncn2COC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C14H20N4O4/c1-5-6-18-11(19)9-10(16-13(18)21)17(7-15-9)8-22-12(20)14(2,3)4/h7H,5-6,8H2,1-4H3,(H,16,21)
InChIKeyPGVDEEHGQOTRNG-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.84
Rot. Bonds4

About (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate

(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate (PubChem CID 57281914) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
PubChem CID57281914
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
SMILESCCCn1c(=O)[nH]c2c(ncn2COC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C14H20N4O4/c1-5-6-18-11(19)9-10(16-13(18)21)17(7-15-9)8-22-12(20)14(2,3)4/h7H,5-6,8H2,1-4H3,(H,16,21)
InChIKeyPGVDEEHGQOTRNG-UHFFFAOYSA-N
XLogP0.84
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
9-butyl-1-(chloromethyl)-3H-purine-2,6-dione
CID 143697275
(8-cyclopentyl-2,6-dioxo-1-propyl-3H-purin-7-yl)methyl 2,2-dimethylpropanoate
CID 10523576
[1-(2,2-dimethylpropanoyloxymethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
CID 15115633
ethane;methane;(4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 158474747
[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
CID 11346459
(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
CID 91662456
(5-hydroxy-6-methoxy-4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 11974824
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
(2-methyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)oxymethyl 2,2-dimethylpropanoate
CID 88641010
[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]methyl 2,2-dimethylpropanoate
CID 50901670

Frequently Asked Questions

What is the IUPAC name of (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate (CID 57281914) is (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate is CCCn1c(=O)[nH]c2c(ncn2COC(=O)C(C)(C)C)c1=O.
What is the InChIKey of (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is PGVDEEHGQOTRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-5-6-18-11(19)9-10(16-13(18)21)17(7-15-9)8-22-12(20)14(2,3)4/h7H,5-6,8H2,1-4H3,(H,16,21).
What are the key properties of (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate?
(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 308.34 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57281914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).