1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)

C18H20HgN5O6S+ — CID 21144144

IUPAC1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)
SMILESCOC(C[Hg+])CN1C(=O)c2ccccc2S1(=O)=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C11H12NO4S.C7H8N4O2.Hg/c1-8(16-2)7-12-11(13)9-5-3-4-6-10(9)17(12,14)15;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3-6,8H,1,7H2,2H3;3H,1-2H3,(H,8,9);/q;;+1
InChIKeyIJHYMLNZGFHXEQ-UHFFFAOYSA-N
MW635.04 g/mol
LogP-0.23
Rot. Bonds4

About 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)

1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+) (PubChem CID 21144144) has the molecular formula C18H20HgN5O6S+ and a molecular weight of 635.04 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+).

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)
PubChem CID21144144
Molecular FormulaC18H20HgN5O6S+
Molecular Weight635.04 g/mol
Exact Mass636.08
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)
SMILESCOC(C[Hg+])CN1C(=O)c2ccccc2S1(=O)=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C11H12NO4S.C7H8N4O2.Hg/c1-8(16-2)7-12-11(13)9-5-3-4-6-10(9)17(12,14)15;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3-6,8H,1,7H2,2H3;3H,1-2H3,(H,8,9);/q;;+1
InChIKeyIJHYMLNZGFHXEQ-UHFFFAOYSA-N
XLogP-0.23
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.04
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+) (CID 21144144) is 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+).
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+) is COC(C[Hg+])CN1C(=O)c2ccccc2S1(=O)=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)?
The InChIKey is IJHYMLNZGFHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12NO4S.C7H8N4O2.Hg/c1-8(16-2)7-12-11(13)9-5-3-4-6-10(9)17(12,14)15;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3-6,8H,1,7H2,2H3;3H,1-2H3,(H,8,9);/q;;+1.
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+)?
1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+) has a molecular weight of 635.04 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purine-2,6-dione;[2-methoxy-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]mercury(1+) is sourced from PubChem (CID 21144144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).