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

C7H7N4NaO2 — CID 23697007

IUPACsodium 3,7-dimethyl-2-oxopurin-6-olate
SMILESCn1cnc2c1c([O-])nc(=O)n2C.[Na+]
InChIInChI=1S/C7H8N4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+1/p-1
InChIKeyOZHPKSFNBCNLER-UHFFFAOYSA-M
MW202.15 g/mol
LogP-4.26
Rot. Bonds

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

sodium 3,7-dimethyl-2-oxopurin-6-olate (PubChem CID 23697007) has the molecular formula C7H7N4NaO2 and a molecular weight of 202.15 g/mol. Its IUPAC name is sodium 3,7-dimethyl-2-oxopurin-6-olate.

Molecular Properties

Compound Namesodium 3,7-dimethyl-2-oxopurin-6-olate
PubChem CID23697007
Molecular FormulaC7H7N4NaO2
Molecular Weight202.15 g/mol
Exact Mass202.05
IUPAC Namesodium 3,7-dimethyl-2-oxopurin-6-olate
SMILESCn1cnc2c1c([O-])nc(=O)n2C.[Na+]
InChIInChI=1S/C7H8N4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+1/p-1
InChIKeyOZHPKSFNBCNLER-UHFFFAOYSA-M
XLogP-4.26
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.15
LogP ≤ 5-4.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3,7-dimethyl-2-oxopurin-6-olate?
The IUPAC name of sodium 3,7-dimethyl-2-oxopurin-6-olate (CID 23697007) is sodium 3,7-dimethyl-2-oxopurin-6-olate.
What is the SMILES notation for sodium 3,7-dimethyl-2-oxopurin-6-olate?
The canonical SMILES for sodium 3,7-dimethyl-2-oxopurin-6-olate is Cn1cnc2c1c([O-])nc(=O)n2C.[Na+].
What is the InChIKey of sodium 3,7-dimethyl-2-oxopurin-6-olate?
The InChIKey is OZHPKSFNBCNLER-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+1/p-1.
What are the key properties of sodium 3,7-dimethyl-2-oxopurin-6-olate?
sodium 3,7-dimethyl-2-oxopurin-6-olate has a molecular weight of 202.15 g/mol, XLogP of -4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,7-dimethyl-2-oxopurin-6-olate is sourced from PubChem (CID 23697007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).