magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)

C18H18MgN8O8 — CID 23043434

IUPACmagnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
SMILESCn1c(=O)c2c(ncn2C)n(CC(=O)[O-])c1=O.Cn1c(=O)c2c(ncn2C)n(CC(=O)[O-])c1=O.[Mg+2]
InChIInChI=1S/2C9H10N4O4.Mg/c2*1-11-4-10-7-6(11)8(16)12(2)9(17)13(7)3-5(14)15;/h2*4H,3H2,1-2H3,(H,14,15);/q;;+2/p-2
InChIKeyGMVDXGDQPDWOHY-UHFFFAOYSA-L
MW498.70 g/mol
LogP-6.01
Rot. Bonds4

About magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)

magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) (PubChem CID 23043434) has the molecular formula C18H18MgN8O8 and a molecular weight of 498.70 g/mol. Its IUPAC name is magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate).

Molecular Properties

Compound Namemagnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
PubChem CID23043434
Molecular FormulaC18H18MgN8O8
Molecular Weight498.70 g/mol
Exact Mass498.11
IUPAC Namemagnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
SMILESCn1c(=O)c2c(ncn2C)n(CC(=O)[O-])c1=O.Cn1c(=O)c2c(ncn2C)n(CC(=O)[O-])c1=O.[Mg+2]
InChIInChI=1S/2C9H10N4O4.Mg/c2*1-11-4-10-7-6(11)8(16)12(2)9(17)13(7)3-5(14)15;/h2*4H,3H2,1-2H3,(H,14,15);/q;;+2/p-2
InChIKeyGMVDXGDQPDWOHY-UHFFFAOYSA-L
XLogP-6.01
TPSA203.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 5-6.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Related Compounds

zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
CID 23043435
1,3,7-trimethylpurine-2,6-dione
CID 131953138
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767
methoxymethane;1,3,7-trimethylpurine-2,6-dione
CID 175086770
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
The IUPAC name of magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) (CID 23043434) is magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate).
What is the SMILES notation for magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
The canonical SMILES for magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) is Cn1c(=O)c2c(ncn2C)n(CC(=O)[O-])c1=O.Cn1c(=O)c2c(ncn2C)n(CC(=O)[O-])c1=O.[Mg+2].
What is the InChIKey of magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
The InChIKey is GMVDXGDQPDWOHY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10N4O4.Mg/c2*1-11-4-10-7-6(11)8(16)12(2)9(17)13(7)3-5(14)15;/h2*4H,3H2,1-2H3,(H,14,15);/q;;+2/p-2.
What are the key properties of magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) has a molecular weight of 498.70 g/mol, XLogP of -6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) is sourced from PubChem (CID 23043434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).