2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid

C12H16N4O4 — CID 57052107

IUPAC2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(C(=O)O)nc2n(CCC)c1=O
InChIInChI=1S/C12H16N4O4/c1-3-5-15-9-7(13-8(14-9)11(18)19)10(17)16(6-4-2)12(15)20/h3-6H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyWNXXRZYNWGBCGG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.40
Rot. Bonds5

About 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid

2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid (PubChem CID 57052107) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid.

Molecular Properties

Compound Name2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
PubChem CID57052107
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(C(=O)O)nc2n(CCC)c1=O
InChIInChI=1S/C12H16N4O4/c1-3-5-15-9-7(13-8(14-9)11(18)19)10(17)16(6-4-2)12(15)20/h3-6H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyWNXXRZYNWGBCGG-UHFFFAOYSA-N
XLogP0.40
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11995651
8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 11197685
8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
(2S)-2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]oxy]propanoic acid
CID 20600667
(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
CID 10477169
3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
CID 175147253

Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid?
The IUPAC name of 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid (CID 57052107) is 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid.
What is the SMILES notation for 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid?
The canonical SMILES for 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid is CCCn1c(=O)c2[nH]c(C(=O)O)nc2n(CCC)c1=O.
What is the InChIKey of 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid?
The InChIKey is WNXXRZYNWGBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-5-15-9-7(13-8(14-9)11(18)19)10(17)16(6-4-2)12(15)20/h3-6H2,1-2H3,(H,13,14)(H,18,19).
What are the key properties of 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid?
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid is sourced from PubChem (CID 57052107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).