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

C18H18N8O8Zn — CID 23043435

IUPACzinc 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.[Zn+2]
InChIInChI=1S/2C9H10N4O4.Zn/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
InChIKeyPJWMQICFYCOKAP-UHFFFAOYSA-L
MW539.78 g/mol
LogP-5.64
Rot. Bonds4

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

zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) (PubChem CID 23043435) has the molecular formula C18H18N8O8Zn and a molecular weight of 539.78 g/mol. Its IUPAC name is zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate).

Molecular Properties

Compound Namezinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
PubChem CID23043435
Molecular FormulaC18H18N8O8Zn
Molecular Weight539.78 g/mol
Exact Mass538.05
IUPAC Namezinc 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.[Zn+2]
InChIInChI=1S/2C9H10N4O4.Zn/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
InChIKeyPJWMQICFYCOKAP-UHFFFAOYSA-L
XLogP-5.64
TPSA203.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.78
LogP ≤ 5-5.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)
CID 23043434
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 zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
The IUPAC name of zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) (CID 23043435) is zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate).
What is the SMILES notation for zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
The canonical SMILES for zinc 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.[Zn+2].
What is the InChIKey of zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
The InChIKey is PJWMQICFYCOKAP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10N4O4.Zn/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 zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate)?
zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) has a molecular weight of 539.78 g/mol, XLogP of -5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-(1,7-dimethyl-2,6-dioxopurin-3-yl)acetate) is sourced from PubChem (CID 23043435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).