2-amino-8-benzyl-1,7-dihydropurin-6-one

C12H11N5O — CID 135554423

IUPAC2-amino-8-benzyl-1,7-dihydropurin-6-one
SMILESNc1nc2nc(Cc3ccccc3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c13-12-16-10-9(11(18)17-12)14-8(15-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
InChIKeyOILIJBCQSLTTMU-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.82
Rot. Bonds2

About 2-amino-8-benzyl-1,7-dihydropurin-6-one

2-amino-8-benzyl-1,7-dihydropurin-6-one (PubChem CID 135554423) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-8-benzyl-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-benzyl-1,7-dihydropurin-6-one
PubChem CID135554423
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-amino-8-benzyl-1,7-dihydropurin-6-one
SMILESNc1nc2nc(Cc3ccccc3)[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c13-12-16-10-9(11(18)17-12)14-8(15-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
InChIKeyOILIJBCQSLTTMU-UHFFFAOYSA-N
XLogP0.82
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-Phenyltheophylline
CID 1922
1,3-Diethyl-8-phenylxanthine
CID 1328
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1,3-Dimethyl-8-p-tolyl-3,7-dihydro-purine-2,6-dione
CID 10084483
1H-Purine-2,6,dione, 3,7-dihydro-1-methyl-8-phenyl-3-propyl-
CID 3075952
1H-Purine-2,6,dione, 3,7-dihydro-3-methyl-8-phenyl-1-propyl-
CID 3075953
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-, (E)-
CID 6448753
1-Methyl-8-phenyl-3,7-dihydropurine-2,6-dione
CID 323342
3-Methyl-1-phenethyl-3,7-dihydro-purine-2,6-dione
CID 10869347

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-benzyl-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-benzyl-1,7-dihydropurin-6-one (CID 135554423) is 2-amino-8-benzyl-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-benzyl-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-benzyl-1,7-dihydropurin-6-one is Nc1nc2nc(Cc3ccccc3)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-benzyl-1,7-dihydropurin-6-one?
The InChIKey is OILIJBCQSLTTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c13-12-16-10-9(11(18)17-12)14-8(15-10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18).
What are the key properties of 2-amino-8-benzyl-1,7-dihydropurin-6-one?
2-amino-8-benzyl-1,7-dihydropurin-6-one has a molecular weight of 241.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-benzyl-1,7-dihydropurin-6-one is sourced from PubChem (CID 135554423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).