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

C16H18N6O3S — CID 166565091

IUPAC2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
SMILESCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(OC)c1
InChIInChI=1S/C16H18N6O3S/c1-3-11(14(24)20-8-4-5-9(23)10(6-8)25-2)26-15-12-13(19-7-18-12)21-16(17)22-15/h4-7,11,23H,3H2,1-2H3,(H,20,24)(H3,17,18,19,21,22)
InChIKeyZDCMJGUVFRHQEH-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.16
Rot. Bonds6

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

2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide (PubChem CID 166565091) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
PubChem CID166565091
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Name2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide
SMILESCCC(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(OC)c1
InChIInChI=1S/C16H18N6O3S/c1-3-11(14(24)20-8-4-5-9(23)10(6-8)25-2)26-15-12-13(19-7-18-12)21-16(17)22-15/h4-7,11,23H,3H2,1-2H3,(H,20,24)(H3,17,18,19,21,22)
InChIKeyZDCMJGUVFRHQEH-UHFFFAOYSA-N
XLogP2.16
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.16
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)pentanamide
CID 166565231
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(2H-benzotriazol-5-yl)butanamide
CID 167288424
(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-(5-hydroxypyrimidin-2-yl)butanamide
CID 167288382
(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
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-phenoxypyrimidin-2-yl)butanamide
CID 167287924
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-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
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)butanamide?
The IUPAC name of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide (CID 166565091) is 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide.
What is the SMILES notation for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide?
The canonical SMILES for 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide is CCC(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)butanamide?
The InChIKey is ZDCMJGUVFRHQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S/c1-3-11(14(24)20-8-4-5-9(23)10(6-8)25-2)26-15-12-13(19-7-18-12)21-16(17)22-15/h4-7,11,23H,3H2,1-2H3,(H,20,24)(H3,17,18,19,21,22).
What are the key properties of 2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide?
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)butanamide has a molecular weight of 374.43 g/mol, XLogP of 2.16, 6 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)butanamide is sourced from PubChem (CID 166565091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).