3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid

C11H15N5O4 — CID 82465310

IUPAC3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(NCCC(=O)O)nc21
InChIInChI=1S/C11H15N5O4/c1-2-5-16-8-7(9(19)15-11(16)20)13-10(14-8)12-4-3-6(17)18/h2-5H2,1H3,(H,17,18)(H2,12,13,14)(H,15,19,20)
InChIKeyOOSMHEPGBZGKQO-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.29
Rot. Bonds6

About 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid

3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid (PubChem CID 82465310) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid
PubChem CID82465310
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(NCCC(=O)O)nc21
InChIInChI=1S/C11H15N5O4/c1-2-5-16-8-7(9(19)15-11(16)20)13-10(14-8)12-4-3-6(17)18/h2-5H2,1H3,(H,17,18)(H2,12,13,14)(H,15,19,20)
InChIKeyOOSMHEPGBZGKQO-UHFFFAOYSA-N
XLogP-0.29
TPSA132.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid?
The IUPAC name of 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid (CID 82465310) is 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid is CCCn1c(=O)[nH]c(=O)c2[nH]c(NCCC(=O)O)nc21.
What is the InChIKey of 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid?
The InChIKey is OOSMHEPGBZGKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-2-5-16-8-7(9(19)15-11(16)20)13-10(14-8)12-4-3-6(17)18/h2-5H2,1H3,(H,17,18)(H2,12,13,14)(H,15,19,20).
What are the key properties of 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid?
3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dioxo-3-propyl-7H-purin-8-yl)amino]propanoic acid is sourced from PubChem (CID 82465310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).