2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid

C12H16N4O4 — CID 82464681

IUPAC2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
SMILESCCCCn1c(=O)n(C)c(=O)c2[nH]c(CC(=O)O)nc21
InChIInChI=1S/C12H16N4O4/c1-3-4-5-16-10-9(11(19)15(2)12(16)20)13-7(14-10)6-8(17)18/h3-6H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyFWUYGTCKIOOLID-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.15
Rot. Bonds5

About 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid

2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid (PubChem CID 82464681) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid.

Molecular Properties

Compound Name2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
PubChem CID82464681
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
SMILESCCCCn1c(=O)n(C)c(=O)c2[nH]c(CC(=O)O)nc21
InChIInChI=1S/C12H16N4O4/c1-3-4-5-16-10-9(11(19)15(2)12(16)20)13-7(14-10)6-8(17)18/h3-6H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyFWUYGTCKIOOLID-UHFFFAOYSA-N
XLogP-0.15
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 ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
CID 82465103
3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
CID 175147253
1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
CID 143088382
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione
CID 6409175
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid?
The IUPAC name of 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid (CID 82464681) is 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid.
What is the SMILES notation for 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid?
The canonical SMILES for 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid is CCCCn1c(=O)n(C)c(=O)c2[nH]c(CC(=O)O)nc21.
What is the InChIKey of 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid?
The InChIKey is FWUYGTCKIOOLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-4-5-16-10-9(11(19)15(2)12(16)20)13-7(14-10)6-8(17)18/h3-6H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid?
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid has a molecular weight of 280.28 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid is sourced from PubChem (CID 82464681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).