3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione

C15H20N4O4 — CID 18963830

IUPAC3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
SMILESCC(=O)CCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)=O
InChIInChI=1S/C15H20N4O4/c1-9(20)6-4-5-7-11-16-13-12(19(11)8-10(2)21)14(22)17-15(23)18(13)3/h4-8H2,1-3H3,(H,17,22,23)
InChIKeyZXNCOQPVXAUJPA-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.31
Rot. Bonds7

About 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione

3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione (PubChem CID 18963830) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
PubChem CID18963830
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
SMILESCC(=O)CCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)=O
InChIInChI=1S/C15H20N4O4/c1-9(20)6-4-5-7-11-16-13-12(19(11)8-10(2)21)14(22)17-15(23)18(13)3/h4-8H2,1-3H3,(H,17,22,23)
InChIKeyZXNCOQPVXAUJPA-UHFFFAOYSA-N
XLogP0.31
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione (CID 18963830) is 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione is CC(=O)CCCCc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)=O.
What is the InChIKey of 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione?
The InChIKey is ZXNCOQPVXAUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9(20)6-4-5-7-11-16-13-12(19(11)8-10(2)21)14(22)17-15(23)18(13)3/h4-8H2,1-3H3,(H,17,22,23).
What are the key properties of 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione?
3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione has a molecular weight of 320.35 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione is sourced from PubChem (CID 18963830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).