A-500359 A
基本情報
- CAS
254449-20-2- 標準SMILES
CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCC[C@@H](C)NC2=O)=C[C@H](O)[C@@H]1O)C(N)=O- InChIKey
RVEJXOKUHHMFKS-BPJITGRLSA-N- 分子式
- C24H33N5O12
- 平均分子量
- 583.5 g/mol
- 単同位体質量
- 583.21257151
概要
A-500359 A is a N-acyl-amino acid.
名称と識別子
- 優先名称
- A-500359 A
- IUPAC
- (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
名称と別名
A-500359 ARefChem:914838A-500359ARS-112997254449-20-2671575PXYFSQ-997(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamideCHEMBL95027UNII-671575PXYFalpha-L-Talofuranuronamide, 1-deoxy-5-O-(4-deoxy-N-((3S,7R)-hexahydro-7-methyl-2-oxo-1H-azepin-3-yl)-beta-L-erythro-hex-4-enopyranuronamidosyl)-1-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-O-methyl-(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-N-[(3S,7R)-7-methyl-2-oxo-azepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide
名称をさらに表示
SCHEMBL13618306CHEBI:221401SQ997BDBM50135598Q27264050(4S,5S,6S)-6-{(R)-Carbamoyl-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-(R)-hydroxy-3-methoxy-tetrahydro-furan-2-yl]-methoxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid ((S)-7-methyl-2-oxo-azepan-3-yl)-amide(4S,5S,6S)-6-{(R)-Carbamoyl-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydro-furan-2-yl]-methoxy}-4,5-dihydroxy-5,6-dihydro-4H-pyran-2-carboxylic acid ((S)-7-methyl-2-oxo-azepan-3-yl)-amide.ALPHA.-L-TALOFURANURONAMIDE, 1-DEOXY-5-O-(4-DEOXY-N-((3S,7R)-HEXAHYDRO-7-METHYL-2-OXO-1H-AZEPIN-3-YL)-.BETA.-L-ERYTHRO-HEX-4-ENOPYRANURONAMIDOSYL)-1-(3,4-DIHYDRO-2,4-DIOXO-1(2H)-PYRIMIDINYL)-3-O-METHYL-
データベース識別子
- CAS
254449-20-2- PubChem CID
- 5495616
- ChEMBL
CHEMBL95027- ChEBI
CHEBI:221401- UNII
- 671575PXYF
- Nikkaji
- J1.519.222D
物性
構造計算による物性
- XLogP
- -3.6
- 極性表面積
- 248 Ų
- 水素結合供与体数
- 7
- 水素結合受容体数
- 12
- 回転可能結合数
- 8
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 1,130
関連反応
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