calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione

C21H18CaN4O8 — CID 54723144

IUPACcalcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Ca+2]
InChIInChI=1S/C7H8N4O2.2C7H6O3.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyGDDSFMMICZTVCA-UHFFFAOYSA-L
MW494.47 g/mol
LogP-0.50
Rot. Bonds2

About calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione

calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione (PubChem CID 54723144) has the molecular formula C21H18CaN4O8 and a molecular weight of 494.47 g/mol. Its IUPAC name is calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Namecalcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione
PubChem CID54723144
Molecular FormulaC21H18CaN4O8
Molecular Weight494.47 g/mol
Exact Mass494.08
IUPAC Namecalcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)[nH]c(=O)n2C.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Ca+2]
InChIInChI=1S/C7H8N4O2.2C7H6O3.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyGDDSFMMICZTVCA-UHFFFAOYSA-L
XLogP-0.50
TPSA193.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione?
The IUPAC name of calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione (CID 54723144) is calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione?
The canonical SMILES for calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)[nH]c(=O)n2C.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Ca+2].
What is the InChIKey of calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione?
The InChIKey is GDDSFMMICZTVCA-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N4O2.2C7H6O3.Ca/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*8-6-4-2-1-3-5(6)7(9)10;/h3H,1-2H3,(H,9,12,13);2*1-4,8H,(H,9,10);/q;;;+2/p-2.
What are the key properties of calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione?
calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione has a molecular weight of 494.47 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-carboxyphenolate);3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 54723144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).