calcium 3,7-dimethyl-2-oxopurin-6-olate

C7H7CaN4O2+ — CID 27888

IUPACcalcium 3,7-dimethyl-2-oxopurin-6-olate
SMILESCn1cnc2c1c([O-])nc(=O)n2C.[Ca+2]
InChIInChI=1S/C7H8N4O2.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+2/p-1
InChIKeyOXXSBBRVUIKPMA-UHFFFAOYSA-M
MW219.24 g/mol
LogP-1.64
Rot. Bonds

About calcium 3,7-dimethyl-2-oxopurin-6-olate

calcium 3,7-dimethyl-2-oxopurin-6-olate (PubChem CID 27888) has the molecular formula C7H7CaN4O2+ and a molecular weight of 219.24 g/mol. Its IUPAC name is calcium 3,7-dimethyl-2-oxopurin-6-olate.

Molecular Properties

Compound Namecalcium 3,7-dimethyl-2-oxopurin-6-olate
PubChem CID27888
Molecular FormulaC7H7CaN4O2+
Molecular Weight219.24 g/mol
Exact Mass219.02
IUPAC Namecalcium 3,7-dimethyl-2-oxopurin-6-olate
SMILESCn1cnc2c1c([O-])nc(=O)n2C.[Ca+2]
InChIInChI=1S/C7H8N4O2.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+2/p-1
InChIKeyOXXSBBRVUIKPMA-UHFFFAOYSA-M
XLogP-1.64
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Theobromine sodium acetate anhydrous
CID 76971450
3,7-Dihydro-3,7-dimethyl-2H-purin-2-one
CID 129778833
6-Ethoxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one
CID 13721715
2-Aminodioxypurin
CID 129637680
Sodium 3,7-dimethyl-2-oxopurin-6-olate
CID 23697007
Theobromine sodium acetate hydrate
CID 76967395
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione, calcium salt (2:1)
CID 162786635
6-methoxy-3,7-dimethyl-3,7-dihydro-2H-purin-2-one
CID 13721714
3,8-Dimethylimidazo[1,5-a][1,3,5]triazin-4-one
CID 12527221
3-Methyl-7-trimethylsilyl-6-trimethylsilyloxypurin-2-one
CID 16122414
6-methoxy-9-methyl-2H-purin-2-ide;tris(yttrium)
CID 59876971
3-Methyl-4-oxo-1,2-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate
CID 136065379

Frequently Asked Questions

What is the IUPAC name of calcium 3,7-dimethyl-2-oxopurin-6-olate?
The IUPAC name of calcium 3,7-dimethyl-2-oxopurin-6-olate (CID 27888) is calcium 3,7-dimethyl-2-oxopurin-6-olate.
What is the SMILES notation for calcium 3,7-dimethyl-2-oxopurin-6-olate?
The canonical SMILES for calcium 3,7-dimethyl-2-oxopurin-6-olate is Cn1cnc2c1c([O-])nc(=O)n2C.[Ca+2].
What is the InChIKey of calcium 3,7-dimethyl-2-oxopurin-6-olate?
The InChIKey is OXXSBBRVUIKPMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N4O2.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);/q;+2/p-1.
What are the key properties of calcium 3,7-dimethyl-2-oxopurin-6-olate?
calcium 3,7-dimethyl-2-oxopurin-6-olate has a molecular weight of 219.24 g/mol, XLogP of -1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3,7-dimethyl-2-oxopurin-6-olate is sourced from PubChem (CID 27888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).