sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate

C14H13N4NaO5 — CID 23718448

IUPACsodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=C([O-])c1ccccc1O.[Na+]
InChIInChI=1S/C7H8N4O2.C7H6O3.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);/q;;+1/p-1
InChIKeyWSRBRQQGWDWSON-UHFFFAOYSA-M
MW340.27 g/mol
LogP-4.28
Rot. Bonds1

About sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate

sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate (PubChem CID 23718448) has the molecular formula C14H13N4NaO5 and a molecular weight of 340.27 g/mol. Its IUPAC name is sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate.

Molecular Properties

Compound Namesodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
PubChem CID23718448
Molecular FormulaC14H13N4NaO5
Molecular Weight340.27 g/mol
Exact Mass340.08
IUPAC Namesodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=C([O-])c1ccccc1O.[Na+]
InChIInChI=1S/C7H8N4O2.C7H6O3.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);/q;;+1/p-1
InChIKeyWSRBRQQGWDWSON-UHFFFAOYSA-M
XLogP-4.28
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate?
The IUPAC name of sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate (CID 23718448) is sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate.
What is the SMILES notation for sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate?
The canonical SMILES for sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate is Cn1cnc2c1c(=O)[nH]c(=O)n2C.O=C([O-])c1ccccc1O.[Na+].
What is the InChIKey of sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate?
The InChIKey is WSRBRQQGWDWSON-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2.C7H6O3.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);/q;;+1/p-1.
What are the key properties of sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate?
sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate has a molecular weight of 340.27 g/mol, XLogP of -4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate is sourced from PubChem (CID 23718448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).