9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one

C21H37N7O — CID 135129760

IUPAC9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one
SMILESCCCCNc1nc(NC)c2[nH]c(=O)n(CCCCCN3CCCCCC3)c2n1
InChIInChI=1S/C21H37N7O/c1-3-4-12-23-20-25-18(22-2)17-19(26-20)28(21(29)24-17)16-11-7-10-15-27-13-8-5-6-9-14-27/h3-16H2,1-2H3,(H,24,29)(H2,22,23,25,26)
InChIKeyOTHCHDUYQKJHHW-UHFFFAOYSA-N
MW403.58 g/mol
LogP3.42
Rot. Bonds11

About 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one

9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one (PubChem CID 135129760) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one
PubChem CID135129760
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one
SMILESCCCCNc1nc(NC)c2[nH]c(=O)n(CCCCCN3CCCCCC3)c2n1
InChIInChI=1S/C21H37N7O/c1-3-4-12-23-20-25-18(22-2)17-19(26-20)28(21(29)24-17)16-11-7-10-15-27-13-8-5-6-9-14-27/h3-16H2,1-2H3,(H,24,29)(H2,22,23,25,26)
InChIKeyOTHCHDUYQKJHHW-UHFFFAOYSA-N
XLogP3.42
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one?
The IUPAC name of 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one (CID 135129760) is 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one?
The canonical SMILES for 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one is CCCCNc1nc(NC)c2[nH]c(=O)n(CCCCCN3CCCCCC3)c2n1.
What is the InChIKey of 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one?
The InChIKey is OTHCHDUYQKJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-3-4-12-23-20-25-18(22-2)17-19(26-20)28(21(29)24-17)16-11-7-10-15-27-13-8-5-6-9-14-27/h3-16H2,1-2H3,(H,24,29)(H2,22,23,25,26).
What are the key properties of 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one?
9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one has a molecular weight of 403.58 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one is sourced from PubChem (CID 135129760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).