3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid

C11H14N4O5 — CID 82464324

IUPAC3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1nc(C(=O)O)n2C
InChIInChI=1S/C11H14N4O5/c1-14-6-7(12-8(14)10(17)18)15(4-3-5-20-2)11(19)13-9(6)16/h3-5H2,1-2H3,(H,17,18)(H,13,16,19)
InChIKeyYPLJWHCRUSEUTR-UHFFFAOYSA-N
MW282.26 g/mol
LogP-0.84
Rot. Bonds5

About 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid

3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid (PubChem CID 82464324) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
PubChem CID82464324
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid
SMILESCOCCCn1c(=O)[nH]c(=O)c2c1nc(C(=O)O)n2C
InChIInChI=1S/C11H14N4O5/c1-14-6-7(12-8(14)10(17)18)15(4-3-5-20-2)11(19)13-9(6)16/h3-5H2,1-2H3,(H,17,18)(H,13,16,19)
InChIKeyYPLJWHCRUSEUTR-UHFFFAOYSA-N
XLogP-0.84
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropyl)-7-methyl-8-(methylamino)purine-2,6-dione
CID 82464322
8-(ethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464323
8-(2-aminoethylamino)-3-(3-methoxypropyl)-7-methylpurine-2,6-dione
CID 82464328
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321
8-(3-hydroxypropylamino)-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82464244
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
3-(2-methoxyethyl)-7-methyl-8-piperidin-4-ylpurine-2,6-dione
CID 82464231
6-hydroxy-1-(3-methoxypropyl)-5-methylpyrimidine-2,4-dione
CID 112599165
7-(1-aminopropan-2-yl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465652
8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465427
8-(3-hydroxypropylamino)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465444

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid (CID 82464324) is 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid is COCCCn1c(=O)[nH]c(=O)c2c1nc(C(=O)O)n2C.
What is the InChIKey of 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid?
The InChIKey is YPLJWHCRUSEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-14-6-7(12-8(14)10(17)18)15(4-3-5-20-2)11(19)13-9(6)16/h3-5H2,1-2H3,(H,17,18)(H,13,16,19).
What are the key properties of 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid?
3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of -0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-7-methyl-2,6-dioxopurine-8-carboxylic acid is sourced from PubChem (CID 82464324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).