5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid

C17H18N6O4S — CID 166565196

IUPAC5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
SMILESCCC(C)(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H18N6O4S/c1-3-17(2,28-13-11-12(20-7-19-11)22-16(18)23-13)15(27)21-8-4-5-10(24)9(6-8)14(25)26/h4-7,24H,3H2,1-2H3,(H,21,27)(H,25,26)(H3,18,19,20,22,23)
InChIKeyNXENPCAKGXPBGY-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.24
Rot. Bonds6

About 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid

5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 166565196) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
PubChem CID166565196
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Name5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid
SMILESCCC(C)(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C17H18N6O4S/c1-3-17(2,28-13-11-12(20-7-19-11)22-16(18)23-13)15(27)21-8-4-5-10(24)9(6-8)14(25)26/h4-7,24H,3H2,1-2H3,(H,21,27)(H,25,26)(H3,18,19,20,22,23)
InChIKeyNXENPCAKGXPBGY-UHFFFAOYSA-N
XLogP2.24
TPSA167.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.24
H-Bond Donors ≤ 55
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
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-methoxypyrimidin-2-yl)-2-methylpropanamide
CID 166565085
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
1-[(2-amino-7H-purin-6-yl)sulfanyl]propan-2-one
CID 3336308
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]butanamide
CID 167288881
(2R)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(6-oxo-1H-pyrimidin-2-yl)butanamide
CID 167288380
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]butanamide
CID 166565257

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid (CID 166565196) is 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid is CCC(C)(Sc1nc(N)nc2nc[nH]c12)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is NXENPCAKGXPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-3-17(2,28-13-11-12(20-7-19-11)22-16(18)23-13)15(27)21-8-4-5-10(24)9(6-8)14(25)26/h4-7,24H,3H2,1-2H3,(H,21,27)(H,25,26)(H3,18,19,20,22,23).
What are the key properties of 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid?
5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 402.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-methylbutanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 166565196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).