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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Related Compounds

1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate
CID 25200259
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
CID 5150358
sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide
CID 121494071
sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
CID 23718448
1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
CID 21195478
(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
CID 54576064
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
CID 140574043

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).