1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide
Molecular Identity
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide
PubChem CID: 447076
2D Structure
Properties
C21H25N5O3
Molecular Formula
395.50
Molecular Weight
g/mol
395.1957
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
98.4
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
632
Complexity
SMILES
Canonical SMILES
SMILES: CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)CC3=CC=C(C=C3)NC(=O)CIsomeric SMILES
SMILES: CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)CC3=CC=C(C=C3)NC(=O)CSynonyms(20)
1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINEN-(4-{[3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}phenyl)acetamideN-(4-((3-butyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)phenyl)acetamideRefChem:429099628279-02-7N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)PHENYL]ACETAMIDEN-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamideN-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLMETHYL)-PHENYL]-ACETAMIDEN-[4-[[3-Butyl-2,3,6,9-tetrahydro-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]methyl]phenyl]acetamideXFOWZKUTPKXWIE-UHFFFAOYSA-N5JVX56QVT5TSXCHEMBL120293SCHEMBL39774801m51
Data from PubChem (NCBI)
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Molecular Structure
1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
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Drug Network
Trials and conditions connected to 1-Allyl-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
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