4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid

C12H16N4O5 — CID 82465406

IUPAC4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
SMILESCOCCn1c(=O)[nH]c(=O)c2[nH]c(CCCC(=O)O)nc21
InChIInChI=1S/C12H16N4O5/c1-21-6-5-16-10-9(11(19)15-12(16)20)13-7(14-10)3-2-4-8(17)18/h2-6H2,1H3,(H,13,14)(H,17,18)(H,15,19,20)
InChIKeyTWKNVCIOYLKLSB-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.53
Rot. Bonds7

About 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid

4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid (PubChem CID 82465406) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
PubChem CID82465406
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
SMILESCOCCn1c(=O)[nH]c(=O)c2[nH]c(CCCC(=O)O)nc21
InChIInChI=1S/C12H16N4O5/c1-21-6-5-16-10-9(11(19)15-12(16)20)13-7(14-10)3-2-4-8(17)18/h2-6H2,1H3,(H,13,14)(H,17,18)(H,15,19,20)
InChIKeyTWKNVCIOYLKLSB-UHFFFAOYSA-N
XLogP-0.53
TPSA130.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
8-amino-3-(2-methoxyethyl)-7H-purine-2,6-dione
CID 82465398
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite
CID 91803065
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465427
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465444
3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid
CID 82465310
2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid
CID 122506037
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 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid?
The IUPAC name of 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid (CID 82465406) is 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid.
What is the SMILES notation for 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid?
The canonical SMILES for 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid is COCCn1c(=O)[nH]c(=O)c2[nH]c(CCCC(=O)O)nc21.
What is the InChIKey of 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid?
The InChIKey is TWKNVCIOYLKLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-21-6-5-16-10-9(11(19)15-12(16)20)13-7(14-10)3-2-4-8(17)18/h2-6H2,1H3,(H,13,14)(H,17,18)(H,15,19,20).
What are the key properties of 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid?
4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of -0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid is sourced from PubChem (CID 82465406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).