2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide

C17H20N6O3S — CID 166565231

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
SMILESCCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(OC)c1
InChIInChI=1S/C17H20N6O3S/c1-3-4-12(15(25)21-9-5-6-10(24)11(7-9)26-2)27-16-13-14(20-8-19-13)22-17(18)23-16/h5-8,12,24H,3-4H2,1-2H3,(H,21,25)(H3,18,19,20,22,23)
InChIKeyOFQGEHCGSCEDDK-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.55
Rot. Bonds7

About 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide (PubChem CID 166565231) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
PubChem CID166565231
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
SMILESCCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(OC)c1
InChIInChI=1S/C17H20N6O3S/c1-3-4-12(15(25)21-9-5-6-10(24)11(7-9)26-2)27-16-13-14(20-8-19-13)22-17(18)23-16/h5-8,12,24H,3-4H2,1-2H3,(H,21,25)(H3,18,19,20,22,23)
InChIKeyOFQGEHCGSCEDDK-UHFFFAOYSA-N
XLogP2.55
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
CID 166565064
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
CID 167288424
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 167287889
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
CID 166565155
6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
CID 166565164
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 166565196

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide (CID 166565231) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide is CCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(OC)c1.
What is the InChIKey of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide?
The InChIKey is OFQGEHCGSCEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-3-4-12(15(25)21-9-5-6-10(24)11(7-9)26-2)27-16-13-14(20-8-19-13)22-17(18)23-16/h5-8,12,24H,3-4H2,1-2H3,(H,21,25)(H3,18,19,20,22,23).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide has a molecular weight of 388.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide is sourced from PubChem (CID 166565231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).