2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid

C13H18N4O4 — CID 82464524

IUPAC2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
SMILESCCn1c(CC(=O)O)nc2c1c(=O)n(C)c(=O)n2C(C)C
InChIInChI=1S/C13H18N4O4/c1-5-16-8(6-9(18)19)14-11-10(16)12(20)15(4)13(21)17(11)7(2)3/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyMNVRPPUGGOJESZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.12
Rot. Bonds4

About 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid

2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid (PubChem CID 82464524) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid.

Molecular Properties

Compound Name2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
PubChem CID82464524
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
SMILESCCn1c(CC(=O)O)nc2c1c(=O)n(C)c(=O)n2C(C)C
InChIInChI=1S/C13H18N4O4/c1-5-16-8(6-9(18)19)14-11-10(16)12(20)15(4)13(21)17(11)7(2)3/h7H,5-6H2,1-4H3,(H,18,19)
InChIKeyMNVRPPUGGOJESZ-UHFFFAOYSA-N
XLogP0.12
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
1-(2-aminoethyl)-7-ethyl-3-propan-2-yl-8-propylpurine-2,6-dione
CID 82466583
1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569
7-(2-aminoethyl)-1,8-diethyl-3-propan-2-ylpurine-2,6-dione
CID 82466091
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
7-ethyl-8-(isothiocyanatomethyl)-1,3-dimethylpurine-2,6-dione
CID 610046
8-hydrazinyl-1,7-dimethyl-3-propan-2-ylpurine-2,6-dione
CID 82464557
1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82466335
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82465846
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid?
The IUPAC name of 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid (CID 82464524) is 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid.
What is the SMILES notation for 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid?
The canonical SMILES for 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid is CCn1c(CC(=O)O)nc2c1c(=O)n(C)c(=O)n2C(C)C.
What is the InChIKey of 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid?
The InChIKey is MNVRPPUGGOJESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-5-16-8(6-9(18)19)14-11-10(16)12(20)15(4)13(21)17(11)7(2)3/h7H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid?
2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid is sourced from PubChem (CID 82464524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).