2,3,4,7-tetrahydro-1H-purine

C5H8N4 — CID 18315886

IUPAC2,3,4,7-tetrahydro-1H-purine
SMILESC1=NC2NCNC=C2N1
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h1,3,5-6,8H,2H2,(H,7,9)
InChIKeyFFOVFIRMBLLEJP-UHFFFAOYSA-N
MW124.15 g/mol
LogP-1.06
Rot. Bonds

About 2,3,4,7-tetrahydro-1H-purine

2,3,4,7-tetrahydro-1H-purine (PubChem CID 18315886) has the molecular formula C5H8N4 and a molecular weight of 124.15 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1H-purine.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1H-purine
PubChem CID18315886
Molecular FormulaC5H8N4
Molecular Weight124.15 g/mol
Exact Mass124.07
IUPAC Name2,3,4,7-tetrahydro-1H-purine
SMILESC1=NC2NCNC=C2N1
InChIInChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h1,3,5-6,8H,2H2,(H,7,9)
InChIKeyFFOVFIRMBLLEJP-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 2,3,4,7-tetrahydro-1H-purine?
The IUPAC name of 2,3,4,7-tetrahydro-1H-purine (CID 18315886) is 2,3,4,7-tetrahydro-1H-purine.
What is the SMILES notation for 2,3,4,7-tetrahydro-1H-purine?
The canonical SMILES for 2,3,4,7-tetrahydro-1H-purine is C1=NC2NCNC=C2N1.
What is the InChIKey of 2,3,4,7-tetrahydro-1H-purine?
The InChIKey is FFOVFIRMBLLEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4/c1-4-5(8-2-6-1)9-3-7-4/h1,3,5-6,8H,2H2,(H,7,9).
What are the key properties of 2,3,4,7-tetrahydro-1H-purine?
2,3,4,7-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 2,3,4,7-tetrahydro-1H-purine is sourced from PubChem (CID 18315886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).