methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate

C15H14N4O3S — CID 67263722

IUPACmethyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H14N4O3S/c1-22-12(20)9-23-14-16-7-11-13(18-14)19(15(21)17-11)8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,17,21)
InChIKeyHIFJBNBHGKUIAB-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.43
Rot. Bonds5

About methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate

methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate (PubChem CID 67263722) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
PubChem CID67263722
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Namemethyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H14N4O3S/c1-22-12(20)9-23-14-16-7-11-13(18-14)19(15(21)17-11)8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,17,21)
InChIKeyHIFJBNBHGKUIAB-UHFFFAOYSA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate (CID 67263722) is methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate is COC(=O)CSc1ncc2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
The InChIKey is HIFJBNBHGKUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c1-22-12(20)9-23-14-16-7-11-13(18-14)19(15(21)17-11)8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,17,21).
What are the key properties of methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate has a molecular weight of 330.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 67263722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).