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

C16H26N4O3 — CID 57299123

IUPAC1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2CCCO)n(CCCC)c1=O
InChIInChI=1S/C16H26N4O3/c1-3-5-9-19-14-13(18(12-17-14)8-7-11-21)15(22)20(16(19)23)10-6-4-2/h12,21H,3-11H2,1-2H3
InChIKeyGWZLBKIGUHRHBJ-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.34
Rot. Bonds9

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

1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione (PubChem CID 57299123) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
PubChem CID57299123
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2CCCO)n(CCCC)c1=O
InChIInChI=1S/C16H26N4O3/c1-3-5-9-19-14-13(18(12-17-14)8-7-11-21)15(22)20(16(19)23)10-6-4-2/h12,21H,3-11H2,1-2H3
InChIKeyGWZLBKIGUHRHBJ-UHFFFAOYSA-N
XLogP1.34
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione (CID 57299123) is 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione is CCCCn1c(=O)c2c(ncn2CCCO)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione?
The InChIKey is GWZLBKIGUHRHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-5-9-19-14-13(18(12-17-14)8-7-11-21)15(22)20(16(19)23)10-6-4-2/h12,21H,3-11H2,1-2H3.
What are the key properties of 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione?
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione has a molecular weight of 322.41 g/mol, XLogP of 1.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione is sourced from PubChem (CID 57299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).