ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate

C16H17N5O3S — CID 67263274

IUPACethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H17N5O3S/c1-2-24-11(22)9-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,18,23)(H2,17,19,20)
InChIKeyASMGIGNPTRFKBZ-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate

ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate (PubChem CID 67263274) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
PubChem CID67263274
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Nameethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H17N5O3S/c1-2-24-11(22)9-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,18,23)(H2,17,19,20)
InChIKeyASMGIGNPTRFKBZ-UHFFFAOYSA-N
XLogP1.41
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate with MolForge

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Related Compounds

6-amino-9-benzyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-7H-purin-8-one
CID 67263339
6-amino-9-benzyl-2-(methylsulfanylmethylsulfanyl)-7H-purin-8-one
CID 18332763
methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate
CID 67263289
3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoic acid
CID 59382593
6-amino-9-benzyl-2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-7H-purin-8-one
CID 18332722
ethyl 4-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfonyloxy]butanoate
CID 174478542
6-amino-9-benzyl-N-ethyl-8-oxo-7H-purine-2-carboxamide
CID 11977604
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
2-[3-[[6-amino-2-(2-hydroxyethylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetic acid
CID 59382598
6-amino-9-benzyl-8-oxo-7H-purine-2-sulfinic acid;propane
CID 175066439
6-amino-9-benzyl-N-methyl-8-oxo-7H-purine-2-carboxamide
CID 11977603
4-amino-8-benzyl-2-benzylsulfanyl-5H-pteridine-6,7-dione
CID 25269044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate (CID 67263274) is ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
The InChIKey is ASMGIGNPTRFKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-2-24-11(22)9-25-15-19-13(17)12-14(20-15)21(16(23)18-12)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,18,23)(H2,17,19,20).
What are the key properties of ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate?
ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate has a molecular weight of 359.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 67263274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).