6-amino-7,9-dibenzyl-2-butoxypurin-8-one

C23H25N5O2 — CID 155551481

IUPAC6-amino-7,9-dibenzyl-2-butoxypurin-8-one
SMILESCCCCOc1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-2-3-14-30-22-25-20(24)19-21(26-22)28(16-18-12-8-5-9-13-18)23(29)27(19)15-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H2,24,25,26)
InChIKeyUDJGMILVZPXLND-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.45
Rot. Bonds8

About 6-amino-7,9-dibenzyl-2-butoxypurin-8-one

6-amino-7,9-dibenzyl-2-butoxypurin-8-one (PubChem CID 155551481) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-amino-7,9-dibenzyl-2-butoxypurin-8-one.

Molecular Properties

Compound Name6-amino-7,9-dibenzyl-2-butoxypurin-8-one
PubChem CID155551481
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-amino-7,9-dibenzyl-2-butoxypurin-8-one
SMILESCCCCOc1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-2-3-14-30-22-25-20(24)19-21(26-22)28(16-18-12-8-5-9-13-18)23(29)27(19)15-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H2,24,25,26)
InChIKeyUDJGMILVZPXLND-UHFFFAOYSA-N
XLogP3.45
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
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-7,9-dibenzyl-2-butoxypurin-8-one?
The IUPAC name of 6-amino-7,9-dibenzyl-2-butoxypurin-8-one (CID 155551481) is 6-amino-7,9-dibenzyl-2-butoxypurin-8-one.
What is the SMILES notation for 6-amino-7,9-dibenzyl-2-butoxypurin-8-one?
The canonical SMILES for 6-amino-7,9-dibenzyl-2-butoxypurin-8-one is CCCCOc1nc(N)c2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-7,9-dibenzyl-2-butoxypurin-8-one?
The InChIKey is UDJGMILVZPXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-3-14-30-22-25-20(24)19-21(26-22)28(16-18-12-8-5-9-13-18)23(29)27(19)15-17-10-6-4-7-11-17/h4-13H,2-3,14-16H2,1H3,(H2,24,25,26).
What are the key properties of 6-amino-7,9-dibenzyl-2-butoxypurin-8-one?
6-amino-7,9-dibenzyl-2-butoxypurin-8-one has a molecular weight of 403.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,9-dibenzyl-2-butoxypurin-8-one is sourced from PubChem (CID 155551481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).