8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione

C13H20N4O3 — CID 19003755

IUPAC8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCCc1nc2c([nH]1)c(=O)n(CCO)c(=O)n2CC(C)C
InChIInChI=1S/C13H20N4O3/c1-4-9-14-10-11(15-9)17(7-8(2)3)13(20)16(5-6-18)12(10)19/h8,18H,4-7H2,1-3H3,(H,14,15)
InChIKeyOZHNGZNDRLFJLN-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.10
Rot. Bonds5

About 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione

8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione (PubChem CID 19003755) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
PubChem CID19003755
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione
SMILESCCc1nc2c([nH]1)c(=O)n(CCO)c(=O)n2CC(C)C
InChIInChI=1S/C13H20N4O3/c1-4-9-14-10-11(15-9)17(7-8(2)3)13(20)16(5-6-18)12(10)19/h8,18H,4-7H2,1-3H3,(H,14,15)
InChIKeyOZHNGZNDRLFJLN-UHFFFAOYSA-N
XLogP0.10
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The IUPAC name of 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione (CID 19003755) is 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione is CCc1nc2c([nH]1)c(=O)n(CCO)c(=O)n2CC(C)C.
What is the InChIKey of 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
The InChIKey is OZHNGZNDRLFJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-9-14-10-11(15-9)17(7-8(2)3)13(20)16(5-6-18)12(10)19/h8,18H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione?
8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione has a molecular weight of 280.33 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-1-(2-hydroxyethyl)-3-(2-methylpropyl)-7H-purine-2,6-dione is sourced from PubChem (CID 19003755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).