1-(2-aminoethyl)-7H-purin-6-one

C7H9N5O — CID 586384

IUPAC1-(2-aminoethyl)-7H-purin-6-one
SMILESNCCn1cnc2nc[nH]c2c1=O
InChIInChI=1S/C7H9N5O/c8-1-2-12-4-11-6-5(7(12)13)9-3-10-6/h3-4H,1-2,8H2,(H,9,10)
InChIKeyHHEOBRLLXJYGNN-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.92
Rot. Bonds2

About 1-(2-aminoethyl)-7H-purin-6-one

1-(2-aminoethyl)-7H-purin-6-one (PubChem CID 586384) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7H-purin-6-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-7H-purin-6-one
PubChem CID586384
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name1-(2-aminoethyl)-7H-purin-6-one
SMILESNCCn1cnc2nc[nH]c2c1=O
InChIInChI=1S/C7H9N5O/c8-1-2-12-4-11-6-5(7(12)13)9-3-10-6/h3-4H,1-2,8H2,(H,9,10)
InChIKeyHHEOBRLLXJYGNN-UHFFFAOYSA-N
XLogP-0.92
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7H-purin-6-one?
The IUPAC name of 1-(2-aminoethyl)-7H-purin-6-one (CID 586384) is 1-(2-aminoethyl)-7H-purin-6-one.
What is the SMILES notation for 1-(2-aminoethyl)-7H-purin-6-one?
The canonical SMILES for 1-(2-aminoethyl)-7H-purin-6-one is NCCn1cnc2nc[nH]c2c1=O.
What is the InChIKey of 1-(2-aminoethyl)-7H-purin-6-one?
The InChIKey is HHEOBRLLXJYGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c8-1-2-12-4-11-6-5(7(12)13)9-3-10-6/h3-4H,1-2,8H2,(H,9,10).
What are the key properties of 1-(2-aminoethyl)-7H-purin-6-one?
1-(2-aminoethyl)-7H-purin-6-one has a molecular weight of 179.18 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7H-purin-6-one is sourced from PubChem (CID 586384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).