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HCID 3979Erstellt: 31. Oktober 2026

N-(3-benzylpurin-6-yl)acetamide

TELEOCIDINA-2 · (2S,5S)-9-[(S)-1-Ethenyl-1,5-dimethyl-4-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-isopropyl-3H-pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one · (2S,5S)-9-[(S)-1-Ethenyl-1,5-dimethyl-4-hexenyl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-isopropyl-3H-pyrrolo[4,3,2-gh]-1,4-benzodiazonine-3-one · 3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one, 9-[(1S)-1-ethenyl-1,5-dimethyl-4-hexen-1-yl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S,5S)-

https://huagongshe.com/de/chemical/3979

Molekülstruktur von N-(3-benzylpurin-6-yl)acetamide

Identifikatoren & physikalische Daten

CAS No.	102209-77-8
Summenformel	C27H39N3O2
Durchschnittliche Molmasse	437,6 g/mol
Monoisotopische Masse	437,3042275 g/mol
SMILES	C=CC(C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C
InChIKey	KISDGNGREAJPQR-UHFFFAOYSA-N
PubChem CID	3979
ChEMBL	CHEMBL581451
ChEBI	CHEBI:80050
DTXSID	DTXSID10907258

Chemische & physikalische Eigenschaften

XLogP	6,2
Polarare Oberfläche (TPSA)	68,4
H-Brücken-Donoren	3
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	7
Schwere Atome	32
Formalladung	0
Komplexität	701
Siedepunkt	665.1±55.0 °C(Predicted)
Dichte	1.060±0.06 g/cm3(Predicted)
pKa (Säurekonstante)	14.39±0.10(Predicted)

Sicherheit & Vorschriften

Gesundheitliche Auswirkungen	Lyngbyatoxin A is known as the causative agent of 'swimmer’s itch' with its highly inflammatory effect (A15358). Lyngbyatoxin A is a potent irritant and vesicant, as well as a carcinogen. Low concentrations more commonly encountered cause milder symptoms, known as seaweed dermatitis. (Wikipedia)
Expositionspfade	Dermalingestion
Toxizitätsübersicht	Lyngbyatoxin A is a tumor promoter. Lyngbyatoxin A and related compounds bind to the cysteine-rich C1 domains (C1A and C1B) of protein kinase C (PKC) isozymes to activate them, possibly leading to tumor formation (A15358). In cancer cells, PKC isozymes are involved in cell proliferation, survival, invasion, migration, apoptosis, angiogenesis, and anticancer drug resistance through their increased or decreased participation in various cellular signaling pathways (L2138). Lyngbyatoxin A also induces ornithine decarboxylase (A3219). The ornithine decarboxylation reaction catalyzed by ornithine decarboxylase (ODC) is the first and committed step in the synthesis of polyamines, particularly putrescine, spermidine and spermine. ODC is upregulated in a wide variety of cancers. The mechanism by which ODC promotes carcinogenesis is complex and not entirely known. Along with their direct effect on DNA stability, polyamines also upregulate gap junction genes and downregulate tight junction genes. Gap junction genes are involved in communication between carcinogenic cells and tight junction genes act as tumor suppressors. (Wikipedia)
Signs and Symptoms	Inflammation of the skin, blistering.
Carcinogen Classification	Not listed by IARC.

N-(3-benzylpurin-6-yl)acetamide

CAS No.

102209-77-8

Summenformel

C27H39N3O2

Durchschnittliche Molmasse

437,6 g/mol

Monoisotopische Masse

437,3042275 g/mol

SMILES

C=CC(C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C

InChIKey

KISDGNGREAJPQR-UHFFFAOYSA-N

PubChem CID

3979

ChEMBL

CHEMBL581451

ChEBI

CHEBI:80050

DTXSID

DTXSID10907258

XLogP

6,2

Polarare Oberfläche (TPSA)

68,4

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

701

Siedepunkt

665.1±55.0 °C(Predicted)

Dichte

1.060±0.06 g/cm3(Predicted)

pKa (Säurekonstante)

14.39±0.10(Predicted)

Sicherheit & Vorschriften

Gesundheitliche Auswirkungen

Lyngbyatoxin A is known as the causative agent of 'swimmer’s itch' with its highly inflammatory effect (A15358). Lyngbyatoxin A is a potent irritant and vesicant, as well as a carcinogen. Low concentrations more commonly encountered cause milder symptoms, known as seaweed dermatitis. (Wikipedia)

Expositionspfade

Dermalingestion

Toxizitätsübersicht

Lyngbyatoxin A is a tumor promoter. Lyngbyatoxin A and related compounds bind to the cysteine-rich C1 domains (C1A and C1B) of protein kinase C (PKC) isozymes to activate them, possibly leading to tumor formation (A15358). In cancer cells, PKC isozymes are involved in cell proliferation, survival, invasion, migration, apoptosis, angiogenesis, and anticancer drug resistance through their increased or decreased participation in various cellular signaling pathways (L2138). Lyngbyatoxin A also induces ornithine decarboxylase (A3219). The ornithine decarboxylation reaction catalyzed by ornithine decarboxylase (ODC) is the first and committed step in the synthesis of polyamines, particularly putrescine, spermidine and spermine. ODC is upregulated in a wide variety of cancers. The mechanism by which ODC promotes carcinogenesis is complex and not entirely known. Along with their direct effect on DNA stability, polyamines also upregulate gap junction genes and downregulate tight junction genes. Gap junction genes are involved in communication between carcinogenic cells and tight junction genes act as tumor suppressors. (Wikipedia)

Signs and Symptoms

Inflammation of the skin, blistering.

Carcinogen Classification

Not listed by IARC.