3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid

C16H18N6O4S — CID 166565164

IUPAC3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
SMILESCOc1ccc(NC(CSc2nc(N)nc3nc[nH]c23)C(=O)O)cc1OC
InChIInChI=1S/C16H18N6O4S/c1-25-10-4-3-8(5-11(10)26-2)20-9(15(23)24)6-27-14-12-13(19-7-18-12)21-16(17)22-14/h3-5,7,9,20H,6H2,1-2H3,(H,23,24)(H3,17,18,19,21,22)
InChIKeyZEVUVDYYDQETHU-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.61
Rot. Bonds8

About 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid

3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid (PubChem CID 166565164) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
PubChem CID166565164
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid
SMILESCOc1ccc(NC(CSc2nc(N)nc3nc[nH]c23)C(=O)O)cc1OC
InChIInChI=1S/C16H18N6O4S/c1-25-10-4-3-8(5-11(10)26-2)20-9(15(23)24)6-27-14-12-13(19-7-18-12)21-16(17)22-14/h3-5,7,9,20H,6H2,1-2H3,(H,23,24)(H3,17,18,19,21,22)
InChIKeyZEVUVDYYDQETHU-UHFFFAOYSA-N
XLogP1.61
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 167287922
6-[2-(3,4-dimethoxyanilino)pentylsulfanyl]-7H-purin-2-amine
CID 166565269
6-[(2S)-2-(3,4-dimethoxyanilino)pentyl]sulfanyl-7H-purin-2-amine
CID 166565155
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 167287889
6-[[1-(3,4-dimethoxyanilino)cyclopropyl]methylsulfanyl]-7H-purin-2-amine
CID 166565162
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-hydroxy-3-methoxyphenyl)butanamide
CID 166565091
3-[(2-amino-7H-purin-6-yl)sulfanyl]propane-1,2-diol
CID 114788446
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 166565231
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
CID 166565064
2-(3-ethoxy-4-methoxyanilino)butanoic acid
CID 115352840
N-[2-[(2-amino-7H-purin-6-yl)sulfanyl]ethyl]-4-oxo-1H-pyridine-2-carboxamide
CID 166565225

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid?
The IUPAC name of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid (CID 166565164) is 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid.
What is the SMILES notation for 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid?
The canonical SMILES for 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid is COc1ccc(NC(CSc2nc(N)nc3nc[nH]c23)C(=O)O)cc1OC.
What is the InChIKey of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid?
The InChIKey is ZEVUVDYYDQETHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c1-25-10-4-3-8(5-11(10)26-2)20-9(15(23)24)6-27-14-12-13(19-7-18-12)21-16(17)22-14/h3-5,7,9,20H,6H2,1-2H3,(H,23,24)(H3,17,18,19,21,22).
What are the key properties of 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid?
3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid has a molecular weight of 390.43 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-7H-purin-6-yl)sulfanyl]-2-(3,4-dimethoxyanilino)propanoic acid is sourced from PubChem (CID 166565164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).