ethane;2,8,9-trimethylpurine

C12H22N4 — CID 142290936

IUPACethane;2,8,9-trimethylpurine
SMILESCC.CC.Cc1ncc2nc(C)n(C)c2n1
InChIInChI=1S/C8H10N4.2C2H6/c1-5-9-4-7-8(10-5)12(3)6(2)11-7;2*1-2/h4H,1-3H3;2*1-2H3
InChIKeyDBCPPDLHSUTRCD-UHFFFAOYSA-N
MW222.34 g/mol
LogP3.03
Rot. Bonds

About ethane;2,8,9-trimethylpurine

ethane;2,8,9-trimethylpurine (PubChem CID 142290936) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is ethane;2,8,9-trimethylpurine.

Molecular Properties

Compound Nameethane;2,8,9-trimethylpurine
PubChem CID142290936
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Nameethane;2,8,9-trimethylpurine
SMILESCC.CC.Cc1ncc2nc(C)n(C)c2n1
InChIInChI=1S/C8H10N4.2C2H6/c1-5-9-4-7-8(10-5)12(3)6(2)11-7;2*1-2/h4H,1-3H3;2*1-2H3
InChIKeyDBCPPDLHSUTRCD-UHFFFAOYSA-N
XLogP3.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;2,8,9-trimethylpurine?
The IUPAC name of ethane;2,8,9-trimethylpurine (CID 142290936) is ethane;2,8,9-trimethylpurine.
What is the SMILES notation for ethane;2,8,9-trimethylpurine?
The canonical SMILES for ethane;2,8,9-trimethylpurine is CC.CC.Cc1ncc2nc(C)n(C)c2n1.
What is the InChIKey of ethane;2,8,9-trimethylpurine?
The InChIKey is DBCPPDLHSUTRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4.2C2H6/c1-5-9-4-7-8(10-5)12(3)6(2)11-7;2*1-2/h4H,1-3H3;2*1-2H3.
What are the key properties of ethane;2,8,9-trimethylpurine?
ethane;2,8,9-trimethylpurine has a molecular weight of 222.34 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,8,9-trimethylpurine is sourced from PubChem (CID 142290936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).