8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione

C11H10BrN5O3 — CID 129268978

IUPAC8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)n(Cc1ncco1)c(=O)n2C
InChIInChI=1S/C11H10BrN5O3/c1-15-7-8(14-10(15)12)16(2)11(19)17(9(7)18)5-6-13-3-4-20-6/h3-4H,5H2,1-2H3
InChIKeyAATBNEMTNFPHAP-UHFFFAOYSA-N
MW340.14 g/mol
LogP0.23
Rot. Bonds2

About 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione

8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione (PubChem CID 129268978) has the molecular formula C11H10BrN5O3 and a molecular weight of 340.14 g/mol. Its IUPAC name is 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione
PubChem CID129268978
Molecular FormulaC11H10BrN5O3
Molecular Weight340.14 g/mol
Exact Mass339.00
IUPAC Name8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)n(Cc1ncco1)c(=O)n2C
InChIInChI=1S/C11H10BrN5O3/c1-15-7-8(14-10(15)12)16(2)11(19)17(9(7)18)5-6-13-3-4-20-6/h3-4H,5H2,1-2H3
InChIKeyAATBNEMTNFPHAP-UHFFFAOYSA-N
XLogP0.23
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione (CID 129268978) is 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione is Cn1c(Br)nc2c1c(=O)n(Cc1ncco1)c(=O)n2C.
What is the InChIKey of 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione?
The InChIKey is AATBNEMTNFPHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O3/c1-15-7-8(14-10(15)12)16(2)11(19)17(9(7)18)5-6-13-3-4-20-6/h3-4H,5H2,1-2H3.
What are the key properties of 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione?
8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione has a molecular weight of 340.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,7-dimethyl-1-(1,3-oxazol-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 129268978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).