1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide

C15H21HgN5O6 — CID 139033150

IUPAC1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide
SMILESCOC(C[Hg+])CN1C(=O)CCC1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[OH-]
InChIInChI=1S/C8H12NO3.C7H8N4O2.Hg.H2O/c1-6(12-2)5-9-7(10)3-4-8(9)11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h6H,1,3-5H2,2H3;3H,1-2H3,(H,8,9);;1H2/q;;+1;/p-1
InChIKeyVNXGUMNUIITWSL-UHFFFAOYSA-M
MW567.95 g/mol
LogP-1.10
Rot. Bonds4

About 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide

1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide (PubChem CID 139033150) has the molecular formula C15H21HgN5O6 and a molecular weight of 567.95 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide.

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide
PubChem CID139033150
Molecular FormulaC15H21HgN5O6
Molecular Weight567.95 g/mol
Exact Mass569.12
IUPAC Name1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide
SMILESCOC(C[Hg+])CN1C(=O)CCC1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[OH-]
InChIInChI=1S/C8H12NO3.C7H8N4O2.Hg.H2O/c1-6(12-2)5-9-7(10)3-4-8(9)11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h6H,1,3-5H2,2H3;3H,1-2H3,(H,8,9);;1H2/q;;+1;/p-1
InChIKeyVNXGUMNUIITWSL-UHFFFAOYSA-M
XLogP-1.10
TPSA149.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.95
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Enprofylline
CID 1676
1H-Purine-2,6-dione, 3,7-dihydro-1,3-bis(2-methylpropyl)-
CID 3048504
3,9-Dihydro-1-methyl-3-propyl-1H-purine-2,6-dione
CID 86344
1,3-Dibutylxanthine
CID 101421
7-(2-Hydroxyethyl)-3-methyl-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 943297
1-Propylxanthine
CID 128525
1,3-Dipropylxanthine
CID 169317
1-Butyl-3,7-dihydro-purine-2,6-dione
CID 14969715
Theophylline olamine
CID 11311
3-Butyl-3,9-dihydro-1-methyl-1H-purine-2,6-dione
CID 169316
1H-Purine-2,6-dione, 3,7-dihydro-3-butyl-
CID 218667
Xanthine, 3-(2-hydroxyethyl)-1-methyl-
CID 208041

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide (CID 139033150) is 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide.
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide is COC(C[Hg+])CN1C(=O)CCC1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[OH-].
What is the InChIKey of 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide?
The InChIKey is VNXGUMNUIITWSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12NO3.C7H8N4O2.Hg.H2O/c1-6(12-2)5-9-7(10)3-4-8(9)11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h6H,1,3-5H2,2H3;3H,1-2H3,(H,8,9);;1H2/q;;+1;/p-1.
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide?
1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide has a molecular weight of 567.95 g/mol, XLogP of -1.10, 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;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide is sourced from PubChem (CID 139033150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).