sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate

C20H25HgN5NaO8 — CID 25200259

IUPACsodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate
SMILESCOC(C[Hg])CNC(=O)c1ccccc1OCC(=O)[O-].Cn1c(=O)c2[nH]cnc2n(C)c1=O.O.[Na+]
InChIInChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);3H,1-2H3,(H,8,9);;;1H2/q;;;+1;/p-1
InChIKeyUYBFTPVNECIZCO-UHFFFAOYSA-M
MW687.03 g/mol
LogP-5.34
Rot. Bonds8

About sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate

sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate (PubChem CID 25200259) has the molecular formula C20H25HgN5NaO8 and a molecular weight of 687.03 g/mol. Its IUPAC name is sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate.

Molecular Properties

Compound Namesodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate
PubChem CID25200259
Molecular FormulaC20H25HgN5NaO8
Molecular Weight687.03 g/mol
Exact Mass688.13
IUPAC Namesodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate
SMILESCOC(C[Hg])CNC(=O)c1ccccc1OCC(=O)[O-].Cn1c(=O)c2[nH]cnc2n(C)c1=O.O.[Na+]
InChIInChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);3H,1-2H3,(H,8,9);;;1H2/q;;;+1;/p-1
InChIKeyUYBFTPVNECIZCO-UHFFFAOYSA-M
XLogP-5.34
TPSA191.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.03
LogP ≤ 5-5.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium [3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury
CID 175845123
sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
CID 69117889
sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide
CID 121494071
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxypropyl]mercury(1+)
CID 6455484
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
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-hydroxypropyl]mercury;hydrate
CID 25199594
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-(2-methoxyethoxy)propyl]mercury(1+)
CID 23182615
sodium 2-(2-acetylphenoxy)acetate
CID 23600043
2-(4-aminobenzoyl)oxyethyl-diethylazanium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-(2-methoxyethoxy)propyl]mercury(1+);hydrate
CID 23182614
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
CID 5150358

Frequently Asked Questions

What is the IUPAC name of sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate?
The IUPAC name of sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate (CID 25200259) is sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate.
What is the SMILES notation for sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate?
The canonical SMILES for sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate is COC(C[Hg])CNC(=O)c1ccccc1OCC(=O)[O-].Cn1c(=O)c2[nH]cnc2n(C)c1=O.O.[Na+].
What is the InChIKey of sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate?
The InChIKey is UYBFTPVNECIZCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);3H,1-2H3,(H,8,9);;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate?
sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate has a molecular weight of 687.03 g/mol, XLogP of -5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate is sourced from PubChem (CID 25200259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).