4,7,8,9-tetrahydro-1H-purine

C5H8N4 — CID 22225482

IUPAC4,7,8,9-tetrahydro-1H-purine
SMILESC1=NC2NCNC2=CN1
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h1-2,5,7,9H,3H2,(H,6,8)
InChIKeyBSKNPOJPDRMEKP-UHFFFAOYSA-N
MW124.15 g/mol
LogP-1.06
Rot. Bonds

About 4,7,8,9-tetrahydro-1H-purine

4,7,8,9-tetrahydro-1H-purine (PubChem CID 22225482) has the molecular formula C5H8N4 and a molecular weight of 124.15 g/mol. Its IUPAC name is 4,7,8,9-tetrahydro-1H-purine.

Molecular Properties

Compound Name4,7,8,9-tetrahydro-1H-purine
PubChem CID22225482
Molecular FormulaC5H8N4
Molecular Weight124.15 g/mol
Exact Mass124.07
IUPAC Name4,7,8,9-tetrahydro-1H-purine
SMILESC1=NC2NCNC2=CN1
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h1-2,5,7,9H,3H2,(H,6,8)
InChIKeyBSKNPOJPDRMEKP-UHFFFAOYSA-N
XLogP-1.06
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.15
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7,8,9-tetrahydro-1H-purine?
The IUPAC name of 4,7,8,9-tetrahydro-1H-purine (CID 22225482) is 4,7,8,9-tetrahydro-1H-purine.
What is the SMILES notation for 4,7,8,9-tetrahydro-1H-purine?
The canonical SMILES for 4,7,8,9-tetrahydro-1H-purine is C1=NC2NCNC2=CN1.
What is the InChIKey of 4,7,8,9-tetrahydro-1H-purine?
The InChIKey is BSKNPOJPDRMEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h1-2,5,7,9H,3H2,(H,6,8).
What are the key properties of 4,7,8,9-tetrahydro-1H-purine?
4,7,8,9-tetrahydro-1H-purine has a molecular weight of 124.15 g/mol, XLogP of -1.06, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8,9-tetrahydro-1H-purine is sourced from PubChem (CID 22225482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).