9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione

C13H23N5O2 — CID 57287057

IUPAC9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCC(N)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C13H23N5O2/c1-9(14)6-4-5-7-18-8-16(2)10-11(19)15-13(20)17(3)12(10)18/h9H,4-8,14H2,1-3H3,(H,15,19,20)
InChIKeyZQDUGGNQNHKAST-UHFFFAOYSA-N
MW281.36 g/mol
LogP-0.20
Rot. Bonds5

About 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione

9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 57287057) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID57287057
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione
SMILESCC(N)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C13H23N5O2/c1-9(14)6-4-5-7-18-8-16(2)10-11(19)15-13(20)17(3)12(10)18/h9H,4-8,14H2,1-3H3,(H,15,19,20)
InChIKeyZQDUGGNQNHKAST-UHFFFAOYSA-N
XLogP-0.20
TPSA87.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione (CID 57287057) is 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione is CC(N)CCCCN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is ZQDUGGNQNHKAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(14)6-4-5-7-18-8-16(2)10-11(19)15-13(20)17(3)12(10)18/h9H,4-8,14H2,1-3H3,(H,15,19,20).
What are the key properties of 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione?
9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 281.36 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-aminohexyl)-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 57287057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).