5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid

C14H20N4O4 — CID 82464701

IUPAC5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(CCCCC(=O)O)nc21
InChIInChI=1S/C14H20N4O4/c1-3-8-18-12-11(13(21)17(2)14(18)22)15-9(16-12)6-4-5-7-10(19)20/h3-8H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyZHXMYYBUTXEGMI-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.63
Rot. Bonds7

About 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid

5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid (PubChem CID 82464701) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
PubChem CID82464701
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(CCCCC(=O)O)nc21
InChIInChI=1S/C14H20N4O4/c1-3-8-18-12-11(13(21)17(2)14(18)22)15-9(16-12)6-4-5-7-10(19)20/h3-8H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyZHXMYYBUTXEGMI-UHFFFAOYSA-N
XLogP0.63
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
CID 175147253
(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
CID 10477169
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
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
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
4-[3-(2-methoxyethyl)-2,6-dioxo-7H-purin-8-yl]butanoic acid
CID 82465406
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
CID 10435927

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
The IUPAC name of 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid (CID 82464701) is 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid.
What is the SMILES notation for 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
The canonical SMILES for 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid is CCCn1c(=O)n(C)c(=O)c2[nH]c(CCCCC(=O)O)nc21.
What is the InChIKey of 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
The InChIKey is ZHXMYYBUTXEGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-3-8-18-12-11(13(21)17(2)14(18)22)15-9(16-12)6-4-5-7-10(19)20/h3-8H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid?
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid has a molecular weight of 308.34 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid is sourced from PubChem (CID 82464701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).