1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione

C17H15N5O3 — CID 1257284

IUPAC1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O
InChIInChI=1S/C17H15N5O3/c1-20-15-14(16(23)21(2)17(20)24)22(10-18-15)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyDRVATLNPHRFCHG-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.14
Rot. Bonds3

About 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione (PubChem CID 1257284) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
PubChem CID1257284
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O
InChIInChI=1S/C17H15N5O3/c1-20-15-14(16(23)21(2)17(20)24)22(10-18-15)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKeyDRVATLNPHRFCHG-UHFFFAOYSA-N
XLogP1.14
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione (CID 1257284) is 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2cc(-c3ccccc3)no2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
The InChIKey is DRVATLNPHRFCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-20-15-14(16(23)21(2)17(20)24)22(10-18-15)9-12-8-13(19-25-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione has a molecular weight of 337.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 1257284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).