6-amino-9-benzyl-1,7-dihydropurine-2,8-dione

C12H11N5O2 — CID 11230625

IUPAC6-amino-9-benzyl-1,7-dihydropurine-2,8-dione
SMILESNc1[nH]c(=O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5O2/c13-9-8-10(16-11(18)15-9)17(12(19)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,19)(H3,13,15,16,18)
InChIKeyOGXSGGLBHBKBMO-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.04
Rot. Bonds2

About 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione

6-amino-9-benzyl-1,7-dihydropurine-2,8-dione (PubChem CID 11230625) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione.

Molecular Properties

Compound Name6-amino-9-benzyl-1,7-dihydropurine-2,8-dione
PubChem CID11230625
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name6-amino-9-benzyl-1,7-dihydropurine-2,8-dione
SMILESNc1[nH]c(=O)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C12H11N5O2/c13-9-8-10(16-11(18)15-9)17(12(19)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,19)(H3,13,15,16,18)
InChIKeyOGXSGGLBHBKBMO-UHFFFAOYSA-N
XLogP0.04
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione?
The IUPAC name of 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione (CID 11230625) is 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione.
What is the SMILES notation for 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione?
The canonical SMILES for 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione is Nc1[nH]c(=O)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione?
The InChIKey is OGXSGGLBHBKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c13-9-8-10(16-11(18)15-9)17(12(19)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,19)(H3,13,15,16,18).
What are the key properties of 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione?
6-amino-9-benzyl-1,7-dihydropurine-2,8-dione has a molecular weight of 257.25 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-1,7-dihydropurine-2,8-dione is sourced from PubChem (CID 11230625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).