2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate

C14H12N5O2S- — CID 3633535

IUPAC2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate
SMILESNc1ncnc2c1nc(SCC(=O)[O-])n2Cc1ccccc1
InChIInChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)/p-1
InChIKeyIUOPLVWEXMRRFJ-UHFFFAOYSA-M
MW314.35 g/mol
LogP0.30
Rot. Bonds5

About 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate

2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate (PubChem CID 3633535) has the molecular formula C14H12N5O2S- and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Name2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate
PubChem CID3633535
Molecular FormulaC14H12N5O2S-
Molecular Weight314.35 g/mol
Exact Mass314.07
IUPAC Name2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate
SMILESNc1ncnc2c1nc(SCC(=O)[O-])n2Cc1ccccc1
InChIInChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)/p-1
InChIKeyIUOPLVWEXMRRFJ-UHFFFAOYSA-M
XLogP0.30
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(6-amino-9-benzylpurin-8-yl)sulfanylbutanoic acid
CID 97035789
6-amino-9-benzylpurine-8-sulfonate
CID 3633533
N'-(6-amino-9-benzylpurin-8-yl)acetohydrazide
CID 91927535
9-benzyl-8-(4-methoxyphenyl)purin-6-amine
CID 102024707
9-benzyl-8-(2-methoxyphenyl)purin-6-amine
CID 102480817
3-(6-amino-8-phenylsulfanylpurin-9-yl)propyl acetate
CID 11302324
2-[6-amino-9-(2-phenylethyl)purin-8-yl]ethanol
CID 42637848
3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
CID 1258813
9-benzyl-8-[2-(1,10-phenanthrolin-2-yl)ethynyl]purin-6-amine
CID 16664398
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187
[2-[4-[(6-amino-8-butylpurin-9-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67902430
(2R)-2-(6-amino-9-butylpurin-8-yl)sulfanylbutanoic acid
CID 97035787

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate?
The IUPAC name of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate (CID 3633535) is 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate.
What is the SMILES notation for 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate?
The canonical SMILES for 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate is Nc1ncnc2c1nc(SCC(=O)[O-])n2Cc1ccccc1.
What is the InChIKey of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate?
The InChIKey is IUOPLVWEXMRRFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N5O2S/c15-12-11-13(17-8-16-12)19(6-9-4-2-1-3-5-9)14(18-11)22-7-10(20)21/h1-5,8H,6-7H2,(H,20,21)(H2,15,16,17)/p-1.
What are the key properties of 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate?
2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate has a molecular weight of 314.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-9-benzylpurin-8-yl)sulfanylacetate is sourced from PubChem (CID 3633535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).