6-amino-9-methyl-3,7-dihydro-2H-purin-8-one

C6H9N5O — CID 170584758

IUPAC6-amino-9-methyl-3,7-dihydro-2H-purin-8-one
SMILESCn1c2c([nH]c1=O)C(N)=NCN2
InChIInChI=1S/C6H9N5O/c1-11-5-3(10-6(11)12)4(7)8-2-9-5/h9H,2H2,1H3,(H2,7,8)(H,10,12)
InChIKeyIIJXFQMBNCZPHC-UHFFFAOYSA-N
MW167.17 g/mol
LogP-1.20
Rot. Bonds

About 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one

6-amino-9-methyl-3,7-dihydro-2H-purin-8-one (PubChem CID 170584758) has the molecular formula C6H9N5O and a molecular weight of 167.17 g/mol. Its IUPAC name is 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-methyl-3,7-dihydro-2H-purin-8-one
PubChem CID170584758
Molecular FormulaC6H9N5O
Molecular Weight167.17 g/mol
Exact Mass167.08
IUPAC Name6-amino-9-methyl-3,7-dihydro-2H-purin-8-one
SMILESCn1c2c([nH]c1=O)C(N)=NCN2
InChIInChI=1S/C6H9N5O/c1-11-5-3(10-6(11)12)4(7)8-2-9-5/h9H,2H2,1H3,(H2,7,8)(H,10,12)
InChIKeyIIJXFQMBNCZPHC-UHFFFAOYSA-N
XLogP-1.20
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,9-dimethyl-2,8-dioxo-2,3,8,9-tetrahydro-1H-purin-6(7H)-iminium chloride
CID 46915369
Caissarone
CID 129212
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione;hydrochloride
CID 46915512
6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride
CID 46915371
6-Imino-3,9-dimethyl-7,9-dihydro-1h-purine-2,8(3h,6h)-dione
CID 46915372
6-Amino-1,3-dimethyl-1H-purine-2,8(3H,7H)-dione
CID 135577860
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione
CID 46915513
6-Imino-1,9-dimethyl-8-oxopurine
CID 180731
1,9-Dimethyl-8-oxoisoguanine
CID 46915370
2-Oxo-2,3-dihydro-6-methylamino-9-methylpurine
CID 12205249
6-Amino-1-methyl-1,7-dihydro-2H-purin-2-one--water (1/2)
CID 71328494
4,5-Diamino-1,3-dimethyl-6-methyliminopyrimidin-2-one
CID 90841358

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one?
The IUPAC name of 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one (CID 170584758) is 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one.
What is the SMILES notation for 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one?
The canonical SMILES for 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one is Cn1c2c([nH]c1=O)C(N)=NCN2.
What is the InChIKey of 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one?
The InChIKey is IIJXFQMBNCZPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O/c1-11-5-3(10-6(11)12)4(7)8-2-9-5/h9H,2H2,1H3,(H2,7,8)(H,10,12).
What are the key properties of 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one?
6-amino-9-methyl-3,7-dihydro-2H-purin-8-one has a molecular weight of 167.17 g/mol, XLogP of -1.20, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-methyl-3,7-dihydro-2H-purin-8-one is sourced from PubChem (CID 170584758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).