disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate

C14H12N4Na2O5 — CID 73050807

IUPACdisodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=C([O-])c1ccccc1[O-].[Na+].[Na+]
InChIInChI=1S/C7H8N4O2.C7H6O3.2Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);;/q;;2*+1/p-2
InChIKeyKVOQALVUGACULC-UHFFFAOYSA-L
MW362.25 g/mol
LogP-7.91
Rot. Bonds1

About disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate

disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate (PubChem CID 73050807) has the molecular formula C14H12N4Na2O5 and a molecular weight of 362.25 g/mol. Its IUPAC name is disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate.

Molecular Properties

Compound Namedisodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate
PubChem CID73050807
Molecular FormulaC14H12N4Na2O5
Molecular Weight362.25 g/mol
Exact Mass362.06
IUPAC Namedisodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=C([O-])c1ccccc1[O-].[Na+].[Na+]
InChIInChI=1S/C7H8N4O2.C7H6O3.2Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);;/q;;2*+1/p-2
InChIKeyKVOQALVUGACULC-UHFFFAOYSA-L
XLogP-7.91
TPSA135.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 5-7.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate?
The IUPAC name of disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate (CID 73050807) is disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate.
What is the SMILES notation for disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate?
The canonical SMILES for disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate is Cn1cnc2c1c(=O)[nH]c(=O)n2C.O=C([O-])c1ccccc1[O-].[Na+].[Na+].
What is the InChIKey of disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate?
The InChIKey is KVOQALVUGACULC-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N4O2.C7H6O3.2Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;8-6-4-2-1-3-5(6)7(9)10;;/h3H,1-2H3,(H,9,12,13);1-4,8H,(H,9,10);;/q;;2*+1/p-2.
What are the key properties of disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate?
disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate has a molecular weight of 362.25 g/mol, XLogP of -7.91, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,7-dimethylpurine-2,6-dione;2-oxidobenzoate is sourced from PubChem (CID 73050807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).