N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide

C18H21N5O3 — CID 59601754

IUPACN-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
SMILESCCCCOc1nc(NC(C)=O)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H21N5O3/c1-3-4-10-26-17-21-15(19-12(2)24)14-16(22-17)23(18(25)20-14)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H,19,21,22,24)
InChIKeyQADNNMFOWPDDJK-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.31
Rot. Bonds7

About N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide

N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide (PubChem CID 59601754) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide.

Molecular Properties

Compound NameN-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
PubChem CID59601754
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide
SMILESCCCCOc1nc(NC(C)=O)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H21N5O3/c1-3-4-10-26-17-21-15(19-12(2)24)14-16(22-17)23(18(25)20-14)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H,19,21,22,24)
InChIKeyQADNNMFOWPDDJK-UHFFFAOYSA-N
XLogP2.31
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.31
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 N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide?
The IUPAC name of N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide (CID 59601754) is N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide.
What is the SMILES notation for N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide?
The canonical SMILES for N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide is CCCCOc1nc(NC(C)=O)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide?
The InChIKey is QADNNMFOWPDDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-3-4-10-26-17-21-15(19-12(2)24)14-16(22-17)23(18(25)20-14)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H,19,21,22,24).
What are the key properties of N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide?
N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide has a molecular weight of 355.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-benzyl-2-butoxy-8-oxo-7H-purin-6-yl)acetamide is sourced from PubChem (CID 59601754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).