CID 101071306

C13H18HgN4O5 — CID 101071306

IUPAC—
SMILESCC(=O)[O-].[CH2]C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC.[Hg+]
InChIInChI=1S/C11H15N4O3.C2H4O2.Hg/c1-7(18-4)5-15-6-12-9-8(15)10(16)14(3)11(17)13(9)2;1-2(3)4;/h6-7H,1,5H2,2-4H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyMRYXJPOEMXBKDQ-UHFFFAOYSA-M
MW510.90 g/mol
LogP-1.96
Rot. Bonds3

About CID 101071306

CID 101071306 (PubChem CID 101071306) has the molecular formula C13H18HgN4O5 and a molecular weight of 510.90 g/mol.

Molecular Properties

Compound NameCID 101071306
PubChem CID101071306
Molecular FormulaC13H18HgN4O5
Molecular Weight510.90 g/mol
Exact Mass512.10
IUPAC Name—
SMILESCC(=O)[O-].[CH2]C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC.[Hg+]
InChIInChI=1S/C11H15N4O3.C2H4O2.Hg/c1-7(18-4)5-15-6-12-9-8(15)10(16)14(3)11(17)13(9)2;1-2(3)4;/h6-7H,1,5H2,2-4H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyMRYXJPOEMXBKDQ-UHFFFAOYSA-M
XLogP-1.96
TPSA111.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl ethyl carbonate
CID 23455264
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of CID 101071306?
The IUPAC name of CID 101071306 (CID 101071306) is not available.
What is the SMILES notation for CID 101071306?
The canonical SMILES for CID 101071306 is CC(=O)[O-].[CH2]C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC.[Hg+].
What is the InChIKey of CID 101071306?
The InChIKey is MRYXJPOEMXBKDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N4O3.C2H4O2.Hg/c1-7(18-4)5-15-6-12-9-8(15)10(16)14(3)11(17)13(9)2;1-2(3)4;/h6-7H,1,5H2,2-4H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of CID 101071306?
CID 101071306 has a molecular weight of 510.90 g/mol, XLogP of -1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101071306 is sourced from PubChem (CID 101071306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).