acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury

C12H16HgN4O5 — CID 16683626

IUPACacetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
SMILESCC(=O)O[Hg]CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C10H13N4O3.C2H4O2.Hg/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17;1-2(3)4;/h5-6,15H,1,4H2,2-3H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyMTGCHKZZBOQQPN-UHFFFAOYSA-M
MW496.87 g/mol
LogP-1.23
Rot. Bonds5

About acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury

acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury (PubChem CID 16683626) has the molecular formula C12H16HgN4O5 and a molecular weight of 496.87 g/mol. Its IUPAC name is acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury.

Molecular Properties

Compound Nameacetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
PubChem CID16683626
Molecular FormulaC12H16HgN4O5
Molecular Weight496.87 g/mol
Exact Mass498.08
IUPAC Nameacetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury
SMILESCC(=O)O[Hg]CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C10H13N4O3.C2H4O2.Hg/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17;1-2(3)4;/h5-6,15H,1,4H2,2-3H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyMTGCHKZZBOQQPN-UHFFFAOYSA-M
XLogP-1.23
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 70380212
[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
CID 23287941
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 70058100
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
1-(2,3-dihydroxy-3,7-dimethyloctyl)-3,7-dimethylpurine-2,6-dione
CID 23295924
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury?
The IUPAC name of acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury (CID 16683626) is acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury.
What is the SMILES notation for acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury?
The canonical SMILES for acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury is CC(=O)O[Hg]CC(O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury?
The InChIKey is MTGCHKZZBOQQPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N4O3.C2H4O2.Hg/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17;1-2(3)4;/h5-6,15H,1,4H2,2-3H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury?
acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury has a molecular weight of 496.87 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxypropyl]mercury is sourced from PubChem (CID 16683626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).