5,6,7,8-tetrahydro-3H-purine

C5H8N4 — CID 54207382

IUPAC5,6,7,8-tetrahydro-3H-purine
SMILESC1=NCC2NCN=C2N1
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h2,4,7H,1,3H2,(H,6,8,9)
InChIKeyPTLOMZOSBNRSEL-UHFFFAOYSA-N
MW124.15 g/mol
LogP-1.05
Rot. Bonds

About 5,6,7,8-tetrahydro-3H-purine

5,6,7,8-tetrahydro-3H-purine (PubChem CID 54207382) has the molecular formula C5H8N4 and a molecular weight of 124.15 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-3H-purine.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-3H-purine
PubChem CID54207382
Molecular FormulaC5H8N4
Molecular Weight124.15 g/mol
Exact Mass124.07
IUPAC Name5,6,7,8-tetrahydro-3H-purine
SMILESC1=NCC2NCN=C2N1
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h2,4,7H,1,3H2,(H,6,8,9)
InChIKeyPTLOMZOSBNRSEL-UHFFFAOYSA-N
XLogP-1.05
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.15
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-3H-purine?
The IUPAC name of 5,6,7,8-tetrahydro-3H-purine (CID 54207382) is 5,6,7,8-tetrahydro-3H-purine.
What is the SMILES notation for 5,6,7,8-tetrahydro-3H-purine?
The canonical SMILES for 5,6,7,8-tetrahydro-3H-purine is C1=NCC2NCN=C2N1.
What is the InChIKey of 5,6,7,8-tetrahydro-3H-purine?
The InChIKey is PTLOMZOSBNRSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h2,4,7H,1,3H2,(H,6,8,9).
What are the key properties of 5,6,7,8-tetrahydro-3H-purine?
5,6,7,8-tetrahydro-3H-purine has a molecular weight of 124.15 g/mol, XLogP of -1.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-3H-purine is sourced from PubChem (CID 54207382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).