methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate

C20H25N4O7S+ — CID 73453220

IUPACmethyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=[N+](CC(O)COc2ccc(OC)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C20H25N4O7S/c1-22-17-16(18(27)23(2)20(22)28)24(19(21-17)32-11-15(26)30-4)9-12(25)10-31-14-7-5-13(29-3)6-8-14/h5-8,12,16,25H,9-11H2,1-4H3/q+1
InChIKeyUEIJKCHTOZQSAP-UHFFFAOYSA-N
MW465.51 g/mol
LogP0.01
Rot. Bonds8

About methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate

methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate (PubChem CID 73453220) has the molecular formula C20H25N4O7S+ and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
PubChem CID73453220
Molecular FormulaC20H25N4O7S+
Molecular Weight465.51 g/mol
Exact Mass465.14
IUPAC Namemethyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
SMILESCOC(=O)CSC1=[N+](CC(O)COc2ccc(OC)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C20H25N4O7S/c1-22-17-16(18(27)23(2)20(22)28)24(19(21-17)32-11-15(26)30-4)9-12(25)10-31-14-7-5-13(29-3)6-8-14/h5-8,12,16,25H,9-11H2,1-4H3/q+1
InChIKeyUEIJKCHTOZQSAP-UHFFFAOYSA-N
XLogP0.01
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate with MolForge

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Related Compounds

8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73338434
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73453182
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999744
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78207897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate (CID 73453220) is methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate is COC(=O)CSC1=[N+](CC(O)COc2ccc(OC)cc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
The InChIKey is UEIJKCHTOZQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O7S/c1-22-17-16(18(27)23(2)20(22)28)24(19(21-17)32-11-15(26)30-4)9-12(25)10-31-14-7-5-13(29-3)6-8-14/h5-8,12,16,25H,9-11H2,1-4H3/q+1.
What are the key properties of methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate?
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate has a molecular weight of 465.51 g/mol, XLogP of 0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate is sourced from PubChem (CID 73453220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).