1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione

C17H18N4O3 — CID 131844359

IUPAC1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
SMILESCCC(C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C17H18N4O3/c1-4-12(11-8-6-5-7-9-11)15(22)21-10-18-14-13(21)16(23)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3
InChIKeyDLZUBFGLRBPONI-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.27
Rot. Bonds3

About 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione

1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione (PubChem CID 131844359) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
PubChem CID131844359
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione
SMILESCCC(C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C17H18N4O3/c1-4-12(11-8-6-5-7-9-11)15(22)21-10-18-14-13(21)16(23)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3
InChIKeyDLZUBFGLRBPONI-UHFFFAOYSA-N
XLogP1.27
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione (CID 131844359) is 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione is CCC(C(=O)n1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
The InChIKey is DLZUBFGLRBPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-12(11-8-6-5-7-9-11)15(22)21-10-18-14-13(21)16(23)20(3)17(24)19(14)2/h5-10,12H,4H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione?
1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione has a molecular weight of 326.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-phenylbutanoyl)purine-2,6-dione is sourced from PubChem (CID 131844359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).