2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione

C13H16N4O4 — CID 16810790

IUPAC2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCOCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O
InChIInChI=1S/C13H16N4O4/c1-4-20-6-5-16-11(18)9-10(15(3)13(16)19)14-12-17(9)7-8(2)21-12/h7H,4-6H2,1-3H3
InChIKeyDCTHCRIXPKZEMK-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.29
Rot. Bonds4

About 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione

2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16810790) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16810790
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCCOCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O
InChIInChI=1S/C13H16N4O4/c1-4-20-6-5-16-11(18)9-10(15(3)13(16)19)14-12-17(9)7-8(2)21-12/h7H,4-6H2,1-3H3
InChIKeyDCTHCRIXPKZEMK-UHFFFAOYSA-N
XLogP0.29
TPSA83.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-2-(2-methoxyethyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18580439
2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4971772
7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 22109428
ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate
CID 4963115
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623809
6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16626576
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855920
6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623953
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
CID 18580438

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 16810790) is 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is CCOCCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O.
What is the InChIKey of 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is DCTHCRIXPKZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-4-20-6-5-16-11(18)9-10(15(3)13(16)19)14-12-17(9)7-8(2)21-12/h7H,4-6H2,1-3H3.
What are the key properties of 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 292.30 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16810790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).