1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione

C16H24N4O3 — CID 2984

IUPAC1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
InChIInChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
InChIKeyHJPRDDKCXVCFOH-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.55
Rot. Bonds8

About 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione

1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione (PubChem CID 2984) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione
PubChem CID2984
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
InChIInChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
InChIKeyHJPRDDKCXVCFOH-UHFFFAOYSA-N
XLogP1.55
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Caffeine
CID 2519
Theophylline
CID 2153
Theobromine
CID 5429
Paraxanthine
CID 4687
Diprophylline
CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Propentofylline
CID 4938
Enprofylline
CID 1676
Pentifylline
CID 70569
Etofylline
CID 1892

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione (CID 2984) is 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione is CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione?
The InChIKey is HJPRDDKCXVCFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3.
What are the key properties of 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione?
1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione has a molecular weight of 320.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione is sourced from PubChem (CID 2984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).