2-amino-8-ethyl-9-hexyl-1H-purin-6-one

C13H21N5O — CID 135415610

IUPAC2-amino-8-ethyl-9-hexyl-1H-purin-6-one
SMILESCCCCCCn1c(CC)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H21N5O/c1-3-5-6-7-8-18-9(4-2)15-10-11(18)16-13(14)17-12(10)19/h3-8H2,1-2H3,(H3,14,16,17,19)
InChIKeySFLXXXANGHTTIS-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.84
Rot. Bonds6

About 2-amino-8-ethyl-9-hexyl-1H-purin-6-one

2-amino-8-ethyl-9-hexyl-1H-purin-6-one (PubChem CID 135415610) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-8-ethyl-9-hexyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-ethyl-9-hexyl-1H-purin-6-one
PubChem CID135415610
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-amino-8-ethyl-9-hexyl-1H-purin-6-one
SMILESCCCCCCn1c(CC)nc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H21N5O/c1-3-5-6-7-8-18-9(4-2)15-10-11(18)16-13(14)17-12(10)19/h3-8H2,1-2H3,(H3,14,16,17,19)
InChIKeySFLXXXANGHTTIS-UHFFFAOYSA-N
XLogP1.84
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-ethyl-9-hexyl-1H-purin-6-one?
The IUPAC name of 2-amino-8-ethyl-9-hexyl-1H-purin-6-one (CID 135415610) is 2-amino-8-ethyl-9-hexyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-ethyl-9-hexyl-1H-purin-6-one?
The canonical SMILES for 2-amino-8-ethyl-9-hexyl-1H-purin-6-one is CCCCCCn1c(CC)nc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-8-ethyl-9-hexyl-1H-purin-6-one?
The InChIKey is SFLXXXANGHTTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-3-5-6-7-8-18-9(4-2)15-10-11(18)16-13(14)17-12(10)19/h3-8H2,1-2H3,(H3,14,16,17,19).
What are the key properties of 2-amino-8-ethyl-9-hexyl-1H-purin-6-one?
2-amino-8-ethyl-9-hexyl-1H-purin-6-one has a molecular weight of 263.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-ethyl-9-hexyl-1H-purin-6-one is sourced from PubChem (CID 135415610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).