calcium bis(3,7-dimethyl-2-oxopurin-6-olate)

C14H14CaN8O4 — CID 162786635

IUPACcalcium bis(3,7-dimethyl-2-oxopurin-6-olate)
SMILESCn1cnc2c1c([O-])nc(=O)n2C.Cn1cnc2c1c([O-])nc(=O)n2C.[Ca+2]
InChIInChI=1S/2C7H8N4O2.Ca/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h2*3H,1-2H3,(H,9,12,13);/q;;+2/p-2
InChIKeyYRYJMLUOVKXSPO-UHFFFAOYSA-L
MW398.40 g/mol
LogP-2.90
Rot. Bonds

About calcium bis(3,7-dimethyl-2-oxopurin-6-olate)

calcium bis(3,7-dimethyl-2-oxopurin-6-olate) (PubChem CID 162786635) has the molecular formula C14H14CaN8O4 and a molecular weight of 398.40 g/mol. Its IUPAC name is calcium bis(3,7-dimethyl-2-oxopurin-6-olate).

Molecular Properties

Compound Namecalcium bis(3,7-dimethyl-2-oxopurin-6-olate)
PubChem CID162786635
Molecular FormulaC14H14CaN8O4
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Namecalcium bis(3,7-dimethyl-2-oxopurin-6-olate)
SMILESCn1cnc2c1c([O-])nc(=O)n2C.Cn1cnc2c1c([O-])nc(=O)n2C.[Ca+2]
InChIInChI=1S/2C7H8N4O2.Ca/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h2*3H,1-2H3,(H,9,12,13);/q;;+2/p-2
InChIKeyYRYJMLUOVKXSPO-UHFFFAOYSA-L
XLogP-2.90
TPSA151.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of calcium bis(3,7-dimethyl-2-oxopurin-6-olate)?
The IUPAC name of calcium bis(3,7-dimethyl-2-oxopurin-6-olate) (CID 162786635) is calcium bis(3,7-dimethyl-2-oxopurin-6-olate).
What is the SMILES notation for calcium bis(3,7-dimethyl-2-oxopurin-6-olate)?
The canonical SMILES for calcium bis(3,7-dimethyl-2-oxopurin-6-olate) is Cn1cnc2c1c([O-])nc(=O)n2C.Cn1cnc2c1c([O-])nc(=O)n2C.[Ca+2].
What is the InChIKey of calcium bis(3,7-dimethyl-2-oxopurin-6-olate)?
The InChIKey is YRYJMLUOVKXSPO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H8N4O2.Ca/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h2*3H,1-2H3,(H,9,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(3,7-dimethyl-2-oxopurin-6-olate)?
calcium bis(3,7-dimethyl-2-oxopurin-6-olate) has a molecular weight of 398.40 g/mol, XLogP of -2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,7-dimethyl-2-oxopurin-6-olate) is sourced from PubChem (CID 162786635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).