8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen

C9H14N4 — CID 155742681

IUPAC8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen
SMILESCc1nc2nc(C(C)C)ncc2[nH]1.[H][H]
InChIInChI=1S/C9H12N4.H2/c1-5(2)8-10-4-7-9(13-8)12-6(3)11-7;/h4-5H,1-3H3,(H,10,11,12,13);1H
InChIKeyHEQNKNCZJIMOQT-UHFFFAOYSA-N
MW178.24 g/mol
LogP2.03
Rot. Bonds1

About 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen

8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen (PubChem CID 155742681) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen.

Molecular Properties

Compound Name8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen
PubChem CID155742681
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen
SMILESCc1nc2nc(C(C)C)ncc2[nH]1.[H][H]
InChIInChI=1S/C9H12N4.H2/c1-5(2)8-10-4-7-9(13-8)12-6(3)11-7;/h4-5H,1-3H3,(H,10,11,12,13);1H
InChIKeyHEQNKNCZJIMOQT-UHFFFAOYSA-N
XLogP2.03
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen?
The IUPAC name of 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen (CID 155742681) is 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen.
What is the SMILES notation for 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen?
The canonical SMILES for 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen is Cc1nc2nc(C(C)C)ncc2[nH]1.[H][H].
What is the InChIKey of 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen?
The InChIKey is HEQNKNCZJIMOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4.H2/c1-5(2)8-10-4-7-9(13-8)12-6(3)11-7;/h4-5H,1-3H3,(H,10,11,12,13);1H.
What are the key properties of 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen?
8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen has a molecular weight of 178.24 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-propan-2-yl-7H-purine;molecular hydrogen is sourced from PubChem (CID 155742681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).