sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide

C17H20HgN5NaO7 — CID 121494071

IUPACsodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide
SMILESCOC(C[Hg+])Cn1cc(C(=O)[O-])ccc1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[Na+].[OH-]
InChIInChI=1S/C10H12NO4.C7H8N4O2.Hg.Na.H2O/c1-7(15-2)5-11-6-8(10(13)14)3-4-9(11)12;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-4,6-7H,1,5H2,2H3,(H,13,14);3H,1-2H3,(H,8,9);;;1H2/q;;2*+1;/p-2
InChIKeyIUMVLANOYRSRED-UHFFFAOYSA-L
MW629.96 g/mol
LogP-5.02
Rot. Bonds5

About sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide

sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide (PubChem CID 121494071) has the molecular formula C17H20HgN5NaO7 and a molecular weight of 629.96 g/mol. Its IUPAC name is sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide.

Molecular Properties

Compound Namesodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide
PubChem CID121494071
Molecular FormulaC17H20HgN5NaO7
Molecular Weight629.96 g/mol
Exact Mass631.10
IUPAC Namesodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide
SMILESCOC(C[Hg+])Cn1cc(C(=O)[O-])ccc1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[Na+].[OH-]
InChIInChI=1S/C10H12NO4.C7H8N4O2.Hg.Na.H2O/c1-7(15-2)5-11-6-8(10(13)14)3-4-9(11)12;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-4,6-7H,1,5H2,2H3,(H,13,14);3H,1-2H3,(H,8,9);;;1H2/q;;2*+1;/p-2
InChIKeyIUMVLANOYRSRED-UHFFFAOYSA-L
XLogP-5.02
TPSA174.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.96
LogP ≤ 5-5.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7H-purine-2,6-dione;[3-(2,5-dioxopyrrolidin-1-yl)-2-methoxypropyl]mercury(1+);hydroxide
CID 139033150
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
sodium;1,3-dimethyl-7H-purine-2,6-dione;2-hydroxybenzoate
CID 69117889
sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;hydrate
CID 25200259
1,3-dimethyl-7H-purine-2,6-dione;hydroxysilane;methyl acetate
CID 173336645
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentanedioic acid
CID 140574043
(2R)-2-acetamido-3-sulfanylpropanoic acid;1,3-dimethyl-7H-purine-2,6-dione
CID 54576064
bis(1,3-dimethyl-7H-purine-2,6-dione);tetrakis(1-oxonioethylideneoxidanium);bis(rhodium(2+))
CID 5150358
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369

Frequently Asked Questions

What is the IUPAC name of sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide?
The IUPAC name of sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide (CID 121494071) is sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide.
What is the SMILES notation for sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide?
The canonical SMILES for sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide is COC(C[Hg+])Cn1cc(C(=O)[O-])ccc1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.[Na+].[OH-].
What is the InChIKey of sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide?
The InChIKey is IUMVLANOYRSRED-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12NO4.C7H8N4O2.Hg.Na.H2O/c1-7(15-2)5-11-6-8(10(13)14)3-4-9(11)12;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;/h3-4,6-7H,1,5H2,2H3,(H,13,14);3H,1-2H3,(H,8,9);;;1H2/q;;2*+1;/p-2.
What are the key properties of sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide?
sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide has a molecular weight of 629.96 g/mol, XLogP of -5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-(5-carboxylato-2-oxo-1-pyridinyl)-2-methoxypropyl]mercury(1+);1,3-dimethyl-7H-purine-2,6-dione;hydroxide is sourced from PubChem (CID 121494071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).