6-ethoxy-8,9-di(propan-2-yl)purine

C13H20N4O — CID 154716536

IUPAC6-ethoxy-8,9-di(propan-2-yl)purine
SMILESCCOc1ncnc2c1nc(C(C)C)n2C(C)C
InChIInChI=1S/C13H20N4O/c1-6-18-13-10-12(14-7-15-13)17(9(4)5)11(16-10)8(2)3/h7-9H,6H2,1-5H3
InChIKeyKRVMDYJJXFXIBI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.93
Rot. Bonds4

About 6-ethoxy-8,9-di(propan-2-yl)purine

6-ethoxy-8,9-di(propan-2-yl)purine (PubChem CID 154716536) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-ethoxy-8,9-di(propan-2-yl)purine.

Molecular Properties

Compound Name6-ethoxy-8,9-di(propan-2-yl)purine
PubChem CID154716536
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name6-ethoxy-8,9-di(propan-2-yl)purine
SMILESCCOc1ncnc2c1nc(C(C)C)n2C(C)C
InChIInChI=1S/C13H20N4O/c1-6-18-13-10-12(14-7-15-13)17(9(4)5)11(16-10)8(2)3/h7-9H,6H2,1-5H3
InChIKeyKRVMDYJJXFXIBI-UHFFFAOYSA-N
XLogP2.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-8,9-di(propan-2-yl)purine?
The IUPAC name of 6-ethoxy-8,9-di(propan-2-yl)purine (CID 154716536) is 6-ethoxy-8,9-di(propan-2-yl)purine.
What is the SMILES notation for 6-ethoxy-8,9-di(propan-2-yl)purine?
The canonical SMILES for 6-ethoxy-8,9-di(propan-2-yl)purine is CCOc1ncnc2c1nc(C(C)C)n2C(C)C.
What is the InChIKey of 6-ethoxy-8,9-di(propan-2-yl)purine?
The InChIKey is KRVMDYJJXFXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-6-18-13-10-12(14-7-15-13)17(9(4)5)11(16-10)8(2)3/h7-9H,6H2,1-5H3.
What are the key properties of 6-ethoxy-8,9-di(propan-2-yl)purine?
6-ethoxy-8,9-di(propan-2-yl)purine has a molecular weight of 248.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-8,9-di(propan-2-yl)purine is sourced from PubChem (CID 154716536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).