Deleobuvir Sodium
sodium (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate
Molecular Identity
Deleobuvir Sodium
sodium (E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoate
PubChem CID: 56955434
2D Structure
Properties
C34H32BrN6NaO3
Molecular Formula
675.50
Molecular Weight
g/mol
674.1617
Exact Mass
Da
118
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
1100
Complexity
SMILES
Canonical SMILES
SMILES: CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)C=CC(=O)[O-])C(=C1C6=NC=C(C=N6)Br)C7CCCC7.[Na+]Isomeric SMILES
SMILES: CN1C2=C(C=CC(=C2)C(=O)NC3(CCC3)C4=NC5=C(N4C)C=C(C=C5)/C=C/C(=O)[O-])C(=C1C6=NC=C(C=N6)Br)C7CCCC7.[Na+]Synonyms(20)
Deleobuvir sodium1370023-80-5BI-207127 sodium saltBI-207127NaDeleobuvir sodium [USAN]BI 207127 NABI-207127 NA6X4T3L6431DELEOBUVIR SODIUM [JAN]UNII-6X4T3L6431DELEOBUVIR SODIUM [WHO-DD]2-Propenoic acid, 3-(2-(1-(((2-(5-bromo-2-pyrimidinyl)-3-cyclopentyl-1-methyl-1H-indol-6-yl)carbonyl)amino)cyclobutyl)-1-methyl-1H-benzimidazol-6-yl)-, sodium salt (1:1), (2E)-Sodium (2E)-3-(2-(1-(((2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indol-6-yl)carbonyl)amino)cyclobutyl)-1-methyl-1H-benzimidazol-6-yl)prop-2-enoateMonosodium (2E)-3-(2-(1-(2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carboxamido)cyclobutyl)-1-methyl-1H-benzimidazol-6-yl)prop-2-enoateMonosodium (2E)-3-(2-{1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-carboxamido]cyclobutyl}-1-methyl-1H-benzimidazol-6-yl)prop-2-enoate
Data from PubChem (NCBI)
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