sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate

C14H13N4NaO5 — CID 69117889

IUPACsodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.O=C([O-])c1ccccc1O.[Na+]
InChIInChI=1S/C7H8N4O2.C7H6O3.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,8,9);1-4,8H,(H,9,10);/q;;+1/p-1
InChIKeyZPVGQXCAELUITQ-UHFFFAOYSA-M
MW340.27 g/mol
LogP-4.28
Rot. Bonds1

About sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate

sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate (PubChem CID 69117889) has the molecular formula C14H13N4NaO5 and a molecular weight of 340.27 g/mol. Its IUPAC name is sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate.

Molecular Properties

Compound Namesodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
PubChem CID69117889
Molecular FormulaC14H13N4NaO5
Molecular Weight340.27 g/mol
Exact Mass340.08
IUPAC Namesodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.O=C([O-])c1ccccc1O.[Na+]
InChIInChI=1S/C7H8N4O2.C7H6O3.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,8,9);1-4,8H,(H,9,10);/q;;+1/p-1
InChIKeyZPVGQXCAELUITQ-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;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate?
The IUPAC name of sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate (CID 69117889) is sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate.
What is the SMILES notation for sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate?
The canonical SMILES for sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate is Cn1c(=O)c2[nH]cnc2n(C)c1=O.O=C([O-])c1ccccc1O.[Na+].
What is the InChIKey of sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate?
The InChIKey is ZPVGQXCAELUITQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2.C7H6O3.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,8,9);1-4,8H,(H,9,10);/q;;+1/p-1.
What are the key properties of sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate?
sodium;1,3-dimethyl-7H-purine-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;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate is sourced from PubChem (CID 69117889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).