8-amino-7-benzyl-3-methylpurine-2,6-dione

C13H13N5O2 — CID 677345

IUPAC8-amino-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1
InChIInChI=1S/C13H13N5O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15)(H,16,19,20)
InChIKeyJYYCNSRVZOYYTI-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.05
Rot. Bonds2

About 8-amino-7-benzyl-3-methylpurine-2,6-dione

8-amino-7-benzyl-3-methylpurine-2,6-dione (PubChem CID 677345) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 8-amino-7-benzyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-amino-7-benzyl-3-methylpurine-2,6-dione
PubChem CID677345
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name8-amino-7-benzyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1
InChIInChI=1S/C13H13N5O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15)(H,16,19,20)
InChIKeyJYYCNSRVZOYYTI-UHFFFAOYSA-N
XLogP0.05
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-amino-7-benzyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-amino-7-benzyl-3-methylpurine-2,6-dione (CID 677345) is 8-amino-7-benzyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-amino-7-benzyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-amino-7-benzyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1.
What is the InChIKey of 8-amino-7-benzyl-3-methylpurine-2,6-dione?
The InChIKey is JYYCNSRVZOYYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-10-9(11(19)16-13(17)20)18(12(14)15-10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,14,15)(H,16,19,20).
What are the key properties of 8-amino-7-benzyl-3-methylpurine-2,6-dione?
8-amino-7-benzyl-3-methylpurine-2,6-dione has a molecular weight of 271.28 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-7-benzyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 677345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).