9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione

C15H24N4O3 — CID 57052548

IUPAC9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione
SMILESCCCN1CN(CCC(C)CC(C)=O)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C15H24N4O3/c1-4-6-18-9-19(7-5-10(2)8-11(3)20)13-12(18)14(21)17-15(22)16-13/h10H,4-9H2,1-3H3,(H2,16,17,21,22)
InChIKeyNQQZXEFNAMENFJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.06
Rot. Bonds7

About 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione

9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione (PubChem CID 57052548) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione
PubChem CID57052548
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione
SMILESCCCN1CN(CCC(C)CC(C)=O)c2[nH]c(=O)[nH]c(=O)c21
InChIInChI=1S/C15H24N4O3/c1-4-6-18-9-19(7-5-10(2)8-11(3)20)13-12(18)14(21)17-15(22)16-13/h10H,4-9H2,1-3H3,(H2,16,17,21,22)
InChIKeyNQQZXEFNAMENFJ-UHFFFAOYSA-N
XLogP1.06
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione?
The IUPAC name of 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione (CID 57052548) is 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione.
What is the SMILES notation for 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione?
The canonical SMILES for 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione is CCCN1CN(CCC(C)CC(C)=O)c2[nH]c(=O)[nH]c(=O)c21.
What is the InChIKey of 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione?
The InChIKey is NQQZXEFNAMENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-4-6-18-9-19(7-5-10(2)8-11(3)20)13-12(18)14(21)17-15(22)16-13/h10H,4-9H2,1-3H3,(H2,16,17,21,22).
What are the key properties of 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione?
9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione has a molecular weight of 308.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-5-oxohexyl)-7-propyl-3,8-dihydropurine-2,6-dione is sourced from PubChem (CID 57052548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).