2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide

C13H12N6OS — CID 858758

IUPAC2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide
SMILESNc1ncnc2nc(SCC(=O)Nc3ccccc3)[nH]c12
InChIInChI=1S/C13H12N6OS/c14-11-10-12(16-7-15-11)19-13(18-10)21-6-9(20)17-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,20)(H3,14,15,16,18,19)
InChIKeySWUCYPKDSATPPX-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.67
Rot. Bonds4

About 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide

2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide (PubChem CID 858758) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide
PubChem CID858758
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide
SMILESNc1ncnc2nc(SCC(=O)Nc3ccccc3)[nH]c12
InChIInChI=1S/C13H12N6OS/c14-11-10-12(16-7-15-11)19-13(18-10)21-6-9(20)17-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,20)(H3,14,15,16,18,19)
InChIKeySWUCYPKDSATPPX-UHFFFAOYSA-N
XLogP1.67
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3365716
N-(3-acetamidophenyl)-2-[(6-amino-7H-purin-8-yl)sulfanyl]acetamide
CID 4664940
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24793625
2-[(6-amino-7H-purin-8-yl)sulfanyl]-1-phenylethanone
CID 858577
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 858560
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1468356
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2,5-diethoxyphenyl)acetamide
CID 5014230
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 3193200
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
2-[(7-methyl-6-oxo-1H-purin-2-yl)sulfanyl]-N-phenylacetamide
CID 135541315
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-phenylacetamide
CID 1286376
ethyl 2-[[2-[(6-amino-7H-purin-8-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193198

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide (CID 858758) is 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide is Nc1ncnc2nc(SCC(=O)Nc3ccccc3)[nH]c12.
What is the InChIKey of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is SWUCYPKDSATPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c14-11-10-12(16-7-15-11)19-13(18-10)21-6-9(20)17-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,17,20)(H3,14,15,16,18,19).
What are the key properties of 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide?
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 300.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 858758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).