2-amino-9-hexyl-1,7-dihydropurine-6,8-dione

C11H17N5O2 — CID 135415605

IUPAC2-amino-9-hexyl-1,7-dihydropurine-6,8-dione
SMILESCCCCCCn1c(=O)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5O2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKeyXDJHEZVQEHEHBM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.58
Rot. Bonds5

About 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione

2-amino-9-hexyl-1,7-dihydropurine-6,8-dione (PubChem CID 135415605) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name2-amino-9-hexyl-1,7-dihydropurine-6,8-dione
PubChem CID135415605
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2-amino-9-hexyl-1,7-dihydropurine-6,8-dione
SMILESCCCCCCn1c(=O)[nH]c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H17N5O2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKeyXDJHEZVQEHEHBM-UHFFFAOYSA-N
XLogP0.58
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Liberine
CID 46926249
2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione
CID 135503541
3-Hexyl-7,9-dihydropurine-2,6,8-trione
CID 10399945
2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione
CID 135524542
1-(3-Oxobutyl)-7,9-dihydropurine-6,8-dione
CID 24862007
9-(3-Oxobutyl)-1,7-dihydropurine-6,8-dione
CID 135899066
2-Amino-9-pentyl-8-thioxo-1,7-dihydropurin-6-one
CID 135415603
2-Amino-9-hexyl-8-thioxo-1,7-dihydropurin-6-one
CID 135415604
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
CID 135415606
2-amino-9-methyl-7-(3,3,3-trifluoropropyl)-1H-purine-6,8-dione
CID 156435329
2-Amino-9-cyclohexyl-1,7-dihydropurine-6,8-dione
CID 155214717
9-Ethyl-7-methyl-guanine
CID 136258120

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione?
The IUPAC name of 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione (CID 135415605) is 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione is CCCCCCn1c(=O)[nH]c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione?
The InChIKey is XDJHEZVQEHEHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17).
What are the key properties of 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione?
2-amino-9-hexyl-1,7-dihydropurine-6,8-dione has a molecular weight of 251.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-hexyl-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 135415605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).