6-propyl-2,5,6,9-tetrahydro-1H-purine

C8H14N4 — CID 163527698

IUPAC6-propyl-2,5,6,9-tetrahydro-1H-purine
SMILESCCCC1NCN=C2NC=NC21
InChIInChI=1S/C8H14N4/c1-2-3-6-7-8(11-4-9-6)12-5-10-7/h5-7,9H,2-4H2,1H3,(H,10,11,12)
InChIKeyDQEJMLBPUZMJGY-UHFFFAOYSA-N
MW166.23 g/mol
LogP0.11
Rot. Bonds2

About 6-propyl-2,5,6,9-tetrahydro-1H-purine

6-propyl-2,5,6,9-tetrahydro-1H-purine (PubChem CID 163527698) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 6-propyl-2,5,6,9-tetrahydro-1H-purine.

Molecular Properties

Compound Name6-propyl-2,5,6,9-tetrahydro-1H-purine
PubChem CID163527698
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name6-propyl-2,5,6,9-tetrahydro-1H-purine
SMILESCCCC1NCN=C2NC=NC21
InChIInChI=1S/C8H14N4/c1-2-3-6-7-8(11-4-9-6)12-5-10-7/h5-7,9H,2-4H2,1H3,(H,10,11,12)
InChIKeyDQEJMLBPUZMJGY-UHFFFAOYSA-N
XLogP0.11
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-2,5,6,9-tetrahydro-1H-purine?
The IUPAC name of 6-propyl-2,5,6,9-tetrahydro-1H-purine (CID 163527698) is 6-propyl-2,5,6,9-tetrahydro-1H-purine.
What is the SMILES notation for 6-propyl-2,5,6,9-tetrahydro-1H-purine?
The canonical SMILES for 6-propyl-2,5,6,9-tetrahydro-1H-purine is CCCC1NCN=C2NC=NC21.
What is the InChIKey of 6-propyl-2,5,6,9-tetrahydro-1H-purine?
The InChIKey is DQEJMLBPUZMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4/c1-2-3-6-7-8(11-4-9-6)12-5-10-7/h5-7,9H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 6-propyl-2,5,6,9-tetrahydro-1H-purine?
6-propyl-2,5,6,9-tetrahydro-1H-purine has a molecular weight of 166.23 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-2,5,6,9-tetrahydro-1H-purine is sourced from PubChem (CID 163527698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).