7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione

C12H13N5O4 — CID 146136750

IUPAC7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)on1
InChIInChI=1S/C12H13N5O4/c1-15-10-9(11(18)16(2)12(15)19)17(6-13-10)5-7-4-8(20-3)14-21-7/h4,6H,5H2,1-3H3
InChIKeyWNCNLFJZCCDETD-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.52
Rot. Bonds3

About 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 146136750) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID146136750
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)on1
InChIInChI=1S/C12H13N5O4/c1-15-10-9(11(18)16(2)12(15)19)17(6-13-10)5-7-4-8(20-3)14-21-7/h4,6H,5H2,1-3H3
InChIKeyWNCNLFJZCCDETD-UHFFFAOYSA-N
XLogP-0.52
TPSA97.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 1257284
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
1,3-dimethyl-7-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]purine-2,6-dione
CID 18147410
7-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 40672171
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]purine-2,6-dione
CID 154781046
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-[(5,8-dimethoxy-7-methylnaphthalen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51040379
7-[[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 70414027

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 146136750) is 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)on1.
What is the InChIKey of 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WNCNLFJZCCDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-15-10-9(11(18)16(2)12(15)19)17(6-13-10)5-7-4-8(20-3)14-21-7/h4,6H,5H2,1-3H3.
What are the key properties of 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 291.27 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 146136750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).