5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid

C13H18N4O4 — CID 82465294

IUPAC5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(CCCCC(=O)O)nc21
InChIInChI=1S/C13H18N4O4/c1-2-7-17-11-10(12(20)16-13(17)21)14-8(15-11)5-3-4-6-9(18)19/h2-7H2,1H3,(H,14,15)(H,18,19)(H,16,20,21)
InChIKeyZGPIGSUXKSWWAJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.62
Rot. Bonds7

About 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid

5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid (PubChem CID 82465294) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
PubChem CID82465294
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(CCCCC(=O)O)nc21
InChIInChI=1S/C13H18N4O4/c1-2-7-17-11-10(12(20)16-13(17)21)14-8(15-11)5-3-4-6-9(18)19/h2-7H2,1H3,(H,14,15)(H,18,19)(H,16,20,21)
InChIKeyZGPIGSUXKSWWAJ-UHFFFAOYSA-N
XLogP0.62
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
CID 82465406
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid
CID 82465310
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(cyclohexylmethyl)-3-propyl-7H-purine-2,6-dione
CID 115925466
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
8-(3-hydroxypropylamino)-3-propyl-7H-purine-2,6-dione
CID 82465308
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-(2-hydroxyethylamino)-3-propyl-7H-purine-2,6-dione
CID 82465307
[2-[4-[2,6-dioxo-8-(4-phenylbutyl)-7H-purin-3-yl]butyl]phenyl] hydrogen sulfite
CID 91803065
2-(2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)acetic acid
CID 122506037

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
The IUPAC name of 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid (CID 82465294) is 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid.
What is the SMILES notation for 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
The canonical SMILES for 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid is CCCn1c(=O)[nH]c(=O)c2[nH]c(CCCCC(=O)O)nc21.
What is the InChIKey of 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
The InChIKey is ZGPIGSUXKSWWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-7-17-11-10(12(20)16-13(17)21)14-8(15-11)5-3-4-6-9(18)19/h2-7H2,1H3,(H,14,15)(H,18,19)(H,16,20,21).
What are the key properties of 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid is sourced from PubChem (CID 82465294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).