sodium;1,3,7-trimethylpurine-2,6-dione;benzoate

C15H15N4NaO4 — CID 23669229

IUPACsodium;1,3,7-trimethylpurine-2,6-dione;benzoate
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyJWBPVFVNISJVEM-UHFFFAOYSA-M
MW338.30 g/mol
LogP-3.98
Rot. Bonds1

About sodium;1,3,7-trimethylpurine-2,6-dione;benzoate

sodium;1,3,7-trimethylpurine-2,6-dione;benzoate (PubChem CID 23669229) has the molecular formula C15H15N4NaO4 and a molecular weight of 338.30 g/mol. Its IUPAC name is sodium;1,3,7-trimethylpurine-2,6-dione;benzoate.

Molecular Properties

Compound Namesodium;1,3,7-trimethylpurine-2,6-dione;benzoate
PubChem CID23669229
Molecular FormulaC15H15N4NaO4
Molecular Weight338.30 g/mol
Exact Mass338.10
IUPAC Namesodium;1,3,7-trimethylpurine-2,6-dione;benzoate
SMILESCn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyJWBPVFVNISJVEM-UHFFFAOYSA-M
XLogP-3.98
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
1,3,7-trimethylpurine-2,6-dione
CID 131953138
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
2,2,3,3,4,4,5,5-octafluorohexanedioic acid;bis(1,3,7-trimethylpurine-2,6-dione)
CID 139144451
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 23455185
zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
CID 23043435
magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
CID 23043434

Frequently Asked Questions

What is the IUPAC name of sodium;1,3,7-trimethylpurine-2,6-dione;benzoate?
The IUPAC name of sodium;1,3,7-trimethylpurine-2,6-dione;benzoate (CID 23669229) is sodium;1,3,7-trimethylpurine-2,6-dione;benzoate.
What is the SMILES notation for sodium;1,3,7-trimethylpurine-2,6-dione;benzoate?
The canonical SMILES for sodium;1,3,7-trimethylpurine-2,6-dione;benzoate is Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=C([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;1,3,7-trimethylpurine-2,6-dione;benzoate?
The InChIKey is JWBPVFVNISJVEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;1,3,7-trimethylpurine-2,6-dione;benzoate?
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate has a molecular weight of 338.30 g/mol, XLogP of -3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,3,7-trimethylpurine-2,6-dione;benzoate is sourced from PubChem (CID 23669229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).