3,7-dimethyl-2-oxopurin-6-olate

C7H7N4O2- — CID 3693432

IUPAC3,7-dimethyl-2-oxopurin-6-olate
SMILESCn1cnc2c1c([O-])nc(=O)n2C
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-M
MW179.16 g/mol
LogP-1.26
Rot. Bonds

About 3,7-dimethyl-2-oxopurin-6-olate

3,7-dimethyl-2-oxopurin-6-olate (PubChem CID 3693432) has the molecular formula C7H7N4O2- and a molecular weight of 179.16 g/mol. Its IUPAC name is 3,7-dimethyl-2-oxopurin-6-olate.

Molecular Properties

Compound Name3,7-dimethyl-2-oxopurin-6-olate
PubChem CID3693432
Molecular FormulaC7H7N4O2-
Molecular Weight179.16 g/mol
Exact Mass179.06
IUPAC Name3,7-dimethyl-2-oxopurin-6-olate
SMILESCn1cnc2c1c([O-])nc(=O)n2C
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-M
XLogP-1.26
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-oxopurin-6-olate?
The IUPAC name of 3,7-dimethyl-2-oxopurin-6-olate (CID 3693432) is 3,7-dimethyl-2-oxopurin-6-olate.
What is the SMILES notation for 3,7-dimethyl-2-oxopurin-6-olate?
The canonical SMILES for 3,7-dimethyl-2-oxopurin-6-olate is Cn1cnc2c1c([O-])nc(=O)n2C.
What is the InChIKey of 3,7-dimethyl-2-oxopurin-6-olate?
The InChIKey is YAPQBXQYLJRXSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1.
What are the key properties of 3,7-dimethyl-2-oxopurin-6-olate?
3,7-dimethyl-2-oxopurin-6-olate has a molecular weight of 179.16 g/mol, XLogP of -1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-oxopurin-6-olate is sourced from PubChem (CID 3693432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).