1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

C17H15N5O3 — CID 17405466

IUPAC1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2coc(-c3ccccc3)n2)n(C)c1=O
InChIInChI=1S/C17H15N5O3/c1-20-14-13(16(23)21(2)17(20)24)22(10-18-14)8-12-9-25-15(19-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyMSJLPPWNFVJLTA-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.14
Rot. Bonds3

About 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione

1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (PubChem CID 17405466) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
PubChem CID17405466
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2coc(-c3ccccc3)n2)n(C)c1=O
InChIInChI=1S/C17H15N5O3/c1-20-14-13(16(23)21(2)17(20)24)22(10-18-14)8-12-9-25-15(19-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyMSJLPPWNFVJLTA-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-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione (CID 17405466) is 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2coc(-c3ccccc3)n2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
The InChIKey is MSJLPPWNFVJLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-20-14-13(16(23)21(2)17(20)24)22(10-18-14)8-12-9-25-15(19-12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione?
1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-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-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 17405466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).