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

C9H11N4NaO4 — CID 23689356

IUPACsodium;3,7-dimethylpurine-2,6-dione;acetate
SMILESCC(=O)[O-].Cn1cnc2c1c(=O)[nH]c(=O)n2C.[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);/q;;+1/p-1
InChIKeyTYIPBFCVIBTJOV-UHFFFAOYSA-M
MW262.20 g/mol
LogP-5.28
Rot. Bonds

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

sodium;3,7-dimethylpurine-2,6-dione;acetate (PubChem CID 23689356) has the molecular formula C9H11N4NaO4 and a molecular weight of 262.20 g/mol. Its IUPAC name is sodium;3,7-dimethylpurine-2,6-dione;acetate.

Molecular Properties

Compound Namesodium;3,7-dimethylpurine-2,6-dione;acetate
PubChem CID23689356
Molecular FormulaC9H11N4NaO4
Molecular Weight262.20 g/mol
Exact Mass262.07
IUPAC Namesodium;3,7-dimethylpurine-2,6-dione;acetate
SMILESCC(=O)[O-].Cn1cnc2c1c(=O)[nH]c(=O)n2C.[Na+]
InChIInChI=1S/C7H8N4O2.C2H4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);/q;;+1/p-1
InChIKeyTYIPBFCVIBTJOV-UHFFFAOYSA-M
XLogP-5.28
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 5-5.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium;3,7-dimethylpurine-2,6-dione;acetate?
The IUPAC name of sodium;3,7-dimethylpurine-2,6-dione;acetate (CID 23689356) is sodium;3,7-dimethylpurine-2,6-dione;acetate.
What is the SMILES notation for sodium;3,7-dimethylpurine-2,6-dione;acetate?
The canonical SMILES for sodium;3,7-dimethylpurine-2,6-dione;acetate is CC(=O)[O-].Cn1cnc2c1c(=O)[nH]c(=O)n2C.[Na+].
What is the InChIKey of sodium;3,7-dimethylpurine-2,6-dione;acetate?
The InChIKey is TYIPBFCVIBTJOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2.C2H4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;3,7-dimethylpurine-2,6-dione;acetate?
sodium;3,7-dimethylpurine-2,6-dione;acetate has a molecular weight of 262.20 g/mol, XLogP of -5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,7-dimethylpurine-2,6-dione;acetate is sourced from PubChem (CID 23689356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).