3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid

C15H22N4O5 — CID 2997801

IUPAC3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid
SMILESCOCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C15H22N4O5/c1-9(2)8-19-13-12(14(22)17-15(19)23)18(6-7-24-3)10(16-13)4-5-11(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H,17,22,23)
InChIKeyFYJHLUIRIJDHHZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.21
Rot. Bonds8

About 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid

3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid (PubChem CID 2997801) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid
PubChem CID2997801
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid
SMILESCOCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C15H22N4O5/c1-9(2)8-19-13-12(14(22)17-15(19)23)18(6-7-24-3)10(16-13)4-5-11(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H,17,22,23)
InChIKeyFYJHLUIRIJDHHZ-UHFFFAOYSA-N
XLogP0.21
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid?
The IUPAC name of 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid (CID 2997801) is 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid.
What is the SMILES notation for 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid?
The canonical SMILES for 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid is COCCn1c(CCC(=O)O)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid?
The InChIKey is FYJHLUIRIJDHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-9(2)8-19-13-12(14(22)17-15(19)23)18(6-7-24-3)10(16-13)4-5-11(20)21/h9H,4-8H2,1-3H3,(H,20,21)(H,17,22,23).
What are the key properties of 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid?
3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoic acid is sourced from PubChem (CID 2997801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).