8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione

C9H12N4O3 — CID 14920513

IUPAC8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4O3/c1-4-16-8-10-5-6(11-8)12(2)9(15)13(3)7(5)14/h4H2,1-3H3,(H,10,11)
InChIKeyLQGIXBSKQKBHDE-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.64
Rot. Bonds2

About 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione

8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 14920513) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID14920513
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4O3/c1-4-16-8-10-5-6(11-8)12(2)9(15)13(3)7(5)14/h4H2,1-3H3,(H,10,11)
InChIKeyLQGIXBSKQKBHDE-UHFFFAOYSA-N
XLogP-0.64
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
CID 944831
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)iminoazanium
CID 137270785
8-(2-ethoxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 43591219
1,3-dimethyl-8-(3-methylpentan-2-ylamino)-7H-purine-2,6-dione
CID 61463587
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
8-(1-aminopropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11776306
8-(1-chlorobutyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 70456430
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
8-(2,2-dimethylpropylamino)-1,3-dimethyl-7H-purine-2,6-dione
CID 61167628
1,3-dimethyl-8-[(E)-prop-1-enyl]-7H-purine-2,6-dione
CID 5380636

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione (CID 14920513) is 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione is CCOc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is LQGIXBSKQKBHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-4-16-8-10-5-6(11-8)12(2)9(15)13(3)7(5)14/h4H2,1-3H3,(H,10,11).
What are the key properties of 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione?
8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 224.22 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 14920513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).