2,3,6,7-tetrahydro-1H-purine

C5H8N4 — CID 20781930

IUPAC2,3,6,7-tetrahydro-1H-purine
SMILESc1nc2c([nH]1)CNCN2
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h3,6,8H,1-2H2,(H,7,9)
InChIKeySPZWZDOBWGUFRB-UHFFFAOYSA-N
MW124.15 g/mol
LogP-0.12
Rot. Bonds

About 2,3,6,7-tetrahydro-1H-purine

2,3,6,7-tetrahydro-1H-purine (PubChem CID 20781930) has the molecular formula C5H8N4 and a molecular weight of 124.15 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-purine.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-purine
PubChem CID20781930
Molecular FormulaC5H8N4
Molecular Weight124.15 g/mol
Exact Mass124.07
IUPAC Name2,3,6,7-tetrahydro-1H-purine
SMILESc1nc2c([nH]1)CNCN2
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h3,6,8H,1-2H2,(H,7,9)
InChIKeySPZWZDOBWGUFRB-UHFFFAOYSA-N
XLogP-0.12
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.15
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1H-purine?
The IUPAC name of 2,3,6,7-tetrahydro-1H-purine (CID 20781930) is 2,3,6,7-tetrahydro-1H-purine.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-purine?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-purine is c1nc2c([nH]1)CNCN2.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-purine?
The InChIKey is SPZWZDOBWGUFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h3,6,8H,1-2H2,(H,7,9).
What are the key properties of 2,3,6,7-tetrahydro-1H-purine?
2,3,6,7-tetrahydro-1H-purine has a molecular weight of 124.15 g/mol, XLogP of -0.12, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1H-purine is sourced from PubChem (CID 20781930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).