chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury

C8H8ClHgN5O2 — CID 140656280

IUPACchloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury
SMILESCCOC(=O)Nc1ncnc2c1ncn2[Hg]Cl
InChIInChI=1S/C8H9N5O2.ClH.Hg/c1-2-15-8(14)13-7-5-6(10-3-9-5)11-4-12-7;;/h3-4H,2H2,1H3,(H2,9,10,11,12,13,14);1H;/q;;+2/p-2
InChIKeyKTQYXXALKZNHCI-UHFFFAOYSA-L
MW442.23 g/mol
LogP1.39
Rot. Bonds3

About chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury

chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury (PubChem CID 140656280) has the molecular formula C8H8ClHgN5O2 and a molecular weight of 442.23 g/mol. Its IUPAC name is chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury.

Molecular Properties

Compound Namechloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury
PubChem CID140656280
Molecular FormulaC8H8ClHgN5O2
Molecular Weight442.23 g/mol
Exact Mass443.01
IUPAC Namechloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury
SMILESCCOC(=O)Nc1ncnc2c1ncn2[Hg]Cl
InChIInChI=1S/C8H9N5O2.ClH.Hg/c1-2-15-8(14)13-7-5-6(10-3-9-5)11-4-12-7;;/h3-4H,2H2,1H3,(H2,9,10,11,12,13,14);1H;/q;;+2/p-2
InChIKeyKTQYXXALKZNHCI-UHFFFAOYSA-L
XLogP1.39
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
CID 176574977
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
[9-(2-ethoxy-2-oxoethyl)purin-6-yl]carbamoyl 1,3-benzodioxole-5-carboxylate
CID 87483044
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
CID 10934447
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
4-ethyl-N-(9-methylpurin-6-yl)benzamide
CID 163496172
(9-tritylpurin-6-yl)carbamic acid
CID 118131405
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
ethyl N-(3,6-dimethyl-2-pyridinyl)carbamate
CID 12887749
ethyl N-(5-amino-1,3-dimethylpyrazol-4-yl)carbamate
CID 10559867
ethyl (9-methylpurin-6-yl)sulfanylformate
CID 91623120

Frequently Asked Questions

What is the IUPAC name of chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury?
The IUPAC name of chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury (CID 140656280) is chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury.
What is the SMILES notation for chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury?
The canonical SMILES for chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury is CCOC(=O)Nc1ncnc2c1ncn2[Hg]Cl.
What is the InChIKey of chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury?
The InChIKey is KTQYXXALKZNHCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9N5O2.ClH.Hg/c1-2-15-8(14)13-7-5-6(10-3-9-5)11-4-12-7;;/h3-4H,2H2,1H3,(H2,9,10,11,12,13,14);1H;/q;;+2/p-2.
What are the key properties of chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury?
chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury has a molecular weight of 442.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[6-(ethoxycarbonylamino)purin-9-yl]mercury is sourced from PubChem (CID 140656280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).