methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate

C16H18N4O4S — CID 78212920

IUPACmethyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1
InChIInChI=1S/C16H18N4O4S/c1-19-13-12(14(22)18-15(19)23)20(8-10-6-4-3-5-7-10)16(17-13)25-9-11(21)24-2/h3-7,12-13H,8-9H2,1-2H3,(H,18,22,23)
InChIKeyNBYBYNYWCQXXFP-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate

methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate (PubChem CID 78212920) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
PubChem CID78212920
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
SMILESCOC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1
InChIInChI=1S/C16H18N4O4S/c1-19-13-12(14(22)18-15(19)23)20(8-10-6-4-3-5-7-10)16(17-13)25-9-11(21)24-2/h3-7,12-13H,8-9H2,1-2H3,(H,18,22,23)
InChIKeyNBYBYNYWCQXXFP-UHFFFAOYSA-N
XLogP0.64
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate with MolForge

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Related Compounds

benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
ethyl 2-[[7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78212574
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
7-[(2-chlorophenyl)methyl]-8-(2-methoxyethylsulfanyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78333165
7-[(4-chlorophenyl)methyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78303522
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
8-(2-chloroethylsulfanyl)-7-[(2-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303549
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate (CID 78212920) is methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate is COC(=O)CSC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1.
What is the InChIKey of methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The InChIKey is NBYBYNYWCQXXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-19-13-12(14(22)18-15(19)23)20(8-10-6-4-3-5-7-10)16(17-13)25-9-11(21)24-2/h3-7,12-13H,8-9H2,1-2H3,(H,18,22,23).
What are the key properties of methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate has a molecular weight of 362.41 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate is sourced from PubChem (CID 78212920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).