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

C20H24N6O3S — CID 166565064

IUPAC(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)[C@@H](Sc2nc(N)nc3nc[nH]c23)C2CCCCC2)ccc1O
InChIInChI=1S/C20H24N6O3S/c1-29-14-9-12(7-8-13(14)27)24-18(28)16(11-5-3-2-4-6-11)30-19-15-17(23-10-22-15)25-20(21)26-19/h7-11,16,27H,2-6H2,1H3,(H,24,28)(H3,21,22,23,25,26)/t16-/m0/s1
InChIKeyVGGUUAXLRJJPHT-INIZCTEOSA-N
MW428.52 g/mol
LogP3.33
Rot. Bonds6

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

(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide (PubChem CID 166565064) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
PubChem CID166565064
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)[C@@H](Sc2nc(N)nc3nc[nH]c23)C2CCCCC2)ccc1O
InChIInChI=1S/C20H24N6O3S/c1-29-14-9-12(7-8-13(14)27)24-18(28)16(11-5-3-2-4-6-11)30-19-15-17(23-10-22-15)25-20(21)26-19/h7-11,16,27H,2-6H2,1H3,(H,24,28)(H3,21,22,23,25,26)/t16-/m0/s1
InChIKeyVGGUUAXLRJJPHT-INIZCTEOSA-N
XLogP3.33
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide?
The IUPAC name of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide (CID 166565064) is (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide is COc1cc(NC(=O)[C@@H](Sc2nc(N)nc3nc[nH]c23)C2CCCCC2)ccc1O.
What is the InChIKey of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide?
The InChIKey is VGGUUAXLRJJPHT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-29-14-9-12(7-8-13(14)27)24-18(28)16(11-5-3-2-4-6-11)30-19-15-17(23-10-22-15)25-20(21)26-19/h7-11,16,27H,2-6H2,1H3,(H,24,28)(H3,21,22,23,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide?
(2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide has a molecular weight of 428.52 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-7H-purin-6-yl)sulfanyl]-2-cyclohexyl-N-(4-hydroxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 166565064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).