6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one

C15H17N5O3 — CID 67104792

IUPAC6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
SMILESCOC(C)Oc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H17N5O3/c1-9(22-2)23-14-18-12(16)11-13(19-14)20(15(21)17-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeyMCATUPFHNGGMIW-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.12
Rot. Bonds5

About 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one

6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one (PubChem CID 67104792) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
PubChem CID67104792
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one
SMILESCOC(C)Oc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H17N5O3/c1-9(22-2)23-14-18-12(16)11-13(19-14)20(15(21)17-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeyMCATUPFHNGGMIW-UHFFFAOYSA-N
XLogP1.12
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one (CID 67104792) is 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one is COC(C)Oc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one?
The InChIKey is MCATUPFHNGGMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9(22-2)23-14-18-12(16)11-13(19-14)20(15(21)17-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,17,21)(H2,16,18,19).
What are the key properties of 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one?
6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one has a molecular weight of 315.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-2-(1-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 67104792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).