3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate

C7H8N4O7SV — CID 87299220

IUPAC3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=S(=O)([O-])[O-].O=[V+2]
InChIInChI=1S/C7H8N4O2.H2O4S.O.V/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-5(2,3)4;;/h3H,1-2H3,(H,9,12,13);(H2,1,2,3,4);;/q;;;+2/p-2
InChIKeyIRZAWJVCLPNIEC-UHFFFAOYSA-L
MW343.17 g/mol
LogP-2.50
Rot. Bonds

About 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate

3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate (PubChem CID 87299220) has the molecular formula C7H8N4O7SV and a molecular weight of 343.17 g/mol. Its IUPAC name is 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate.

Molecular Properties

Compound Name3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
PubChem CID87299220
Molecular FormulaC7H8N4O7SV
Molecular Weight343.17 g/mol
Exact Mass342.96
IUPAC Name3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=S(=O)([O-])[O-].O=[V+2]
InChIInChI=1S/C7H8N4O2.H2O4S.O.V/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-5(2,3)4;;/h3H,1-2H3,(H,9,12,13);(H2,1,2,3,4);;/q;;;+2/p-2
InChIKeyIRZAWJVCLPNIEC-UHFFFAOYSA-L
XLogP-2.50
TPSA170.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate?
The IUPAC name of 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate (CID 87299220) is 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate.
What is the SMILES notation for 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate?
The canonical SMILES for 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate is Cn1cnc2c1c(=O)[nH]c(=O)n2C.O=S(=O)([O-])[O-].O=[V+2].
What is the InChIKey of 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate?
The InChIKey is IRZAWJVCLPNIEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N4O2.H2O4S.O.V/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-5(2,3)4;;/h3H,1-2H3,(H,9,12,13);(H2,1,2,3,4);;/q;;;+2/p-2.
What are the key properties of 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate?
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate has a molecular weight of 343.17 g/mol, XLogP of -2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate is sourced from PubChem (CID 87299220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).