6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one

C17H28N6O2 — CID 59252571

IUPAC6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCC3)c2n1
InChIInChI=1S/C17H28N6O2/c1-2-3-12-25-16-20-14(18)13-15(21-16)23(17(24)19-13)11-7-6-10-22-8-4-5-9-22/h2-12H2,1H3,(H,19,24)(H2,18,20,21)
InChIKeyYRRMMLIQTVCYBS-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.76
Rot. Bonds9

About 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one

6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one (PubChem CID 59252571) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one
PubChem CID59252571
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCC3)c2n1
InChIInChI=1S/C17H28N6O2/c1-2-3-12-25-16-20-14(18)13-15(21-16)23(17(24)19-13)11-7-6-10-22-8-4-5-9-22/h2-12H2,1H3,(H,19,24)(H2,18,20,21)
InChIKeyYRRMMLIQTVCYBS-UHFFFAOYSA-N
XLogP1.76
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
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 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one (CID 59252571) is 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCCC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one?
The InChIKey is YRRMMLIQTVCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-2-3-12-25-16-20-14(18)13-15(21-16)23(17(24)19-13)11-7-6-10-22-8-4-5-9-22/h2-12H2,1H3,(H,19,24)(H2,18,20,21).
What are the key properties of 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one?
6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one has a molecular weight of 348.45 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(4-pyrrolidin-1-ylbutyl)-7H-purin-8-one is sourced from PubChem (CID 59252571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).