2,3,4,7,8,9-hexahydro-1H-purine

C5H10N4 — CID 20730235

IUPAC2,3,4,7,8,9-hexahydro-1H-purine
SMILESC1=C2NCNC2NCN1
InChIInChI=1S/C5H10N4/c1-4-5(8-2-6-1)9-3-7-4/h1,5-9H,2-3H2
InChIKeyUKZJZMLGGSGZMI-UHFFFAOYSA-N
MW126.16 g/mol
LogP-1.55
Rot. Bonds

About 2,3,4,7,8,9-hexahydro-1H-purine

2,3,4,7,8,9-hexahydro-1H-purine (PubChem CID 20730235) has the molecular formula C5H10N4 and a molecular weight of 126.16 g/mol. Its IUPAC name is 2,3,4,7,8,9-hexahydro-1H-purine.

Molecular Properties

Compound Name2,3,4,7,8,9-hexahydro-1H-purine
PubChem CID20730235
Molecular FormulaC5H10N4
Molecular Weight126.16 g/mol
Exact Mass126.09
IUPAC Name2,3,4,7,8,9-hexahydro-1H-purine
SMILESC1=C2NCNC2NCN1
InChIInChI=1S/C5H10N4/c1-4-5(8-2-6-1)9-3-7-4/h1,5-9H,2-3H2
InChIKeyUKZJZMLGGSGZMI-UHFFFAOYSA-N
XLogP-1.55
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,9-hexahydro-1H-purine?
The IUPAC name of 2,3,4,7,8,9-hexahydro-1H-purine (CID 20730235) is 2,3,4,7,8,9-hexahydro-1H-purine.
What is the SMILES notation for 2,3,4,7,8,9-hexahydro-1H-purine?
The canonical SMILES for 2,3,4,7,8,9-hexahydro-1H-purine is C1=C2NCNC2NCN1.
What is the InChIKey of 2,3,4,7,8,9-hexahydro-1H-purine?
The InChIKey is UKZJZMLGGSGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4/c1-4-5(8-2-6-1)9-3-7-4/h1,5-9H,2-3H2.
What are the key properties of 2,3,4,7,8,9-hexahydro-1H-purine?
2,3,4,7,8,9-hexahydro-1H-purine has a molecular weight of 126.16 g/mol, XLogP of -1.55, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8,9-hexahydro-1H-purine is sourced from PubChem (CID 20730235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).