基本情報
- CAS
123072-45-7- 標準SMILES
O=C(NCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]- InChIKey
CXKOATPJKFZCEL-HPXJARCXSA-A- 分子式
- C27H34N2Na16O70S16
- 平均分子量
- 2,387.4 g/mol
- 単同位体質量
- 2,385.3056697
概要
Aprosulate Sodium is the sodium salt form of aprosulate, a synthetic sulfated bis(lactobionic acid amide) derivative and heparin analogue with anticoagulant activity. Aprosulate is made up of two fully sulfated lactobionic acid moieties with a diamine spacer via two amide bonds. This agent inhibits thrombin by antagonizing heparin cofactor II (HCII) and thus blocking thrombin-induced platelet aggregation. It prolongs clotting time.
名称と識別子
- 優先名称
- Aprosulate Sodium
- IUPAC
- hexadecasodium;[(1S,2R,3R)-1-[(1R)-2-oxo-1-sulfonatooxy-2-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]ethyl]-3,4-disulfonatooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxybutyl] sulfate
名称と別名
Aprosulate SodiumAprosulate sodiqueAprosulate sodium [INN]123072-45-7311154J4LNhexadecasodium;[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfonatooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfateAprosulato sodicoAprosulatum natricumAprosulate sodique [INN-French]Aprosulato sodico [INN-Spanish]Aprosulatum natricum [INN-Latin]UNII-311154J4LN
名称をさらに表示
aprosulato de sodioSCHEMBL635161CHEMBL2106379N,N'-Trimethylenebis(actobionamide) hexadecakis(sodium sulfate) (ester)D-Gluconamide, N,N'-1,3-propanediylbis(4-O-(2,3,4,6-tetra-O-sulfo-beta-D-galactopyranosyl)-, 2,2',3,3',5,5',6,6'-octakis(hydrogen sulfate), hexadecasodium saltNS00122971N,N'-TRIMETHYLENEBIS(ACTOBIONAMIDE)HEXADECAKIS(SODIUM SULFATE) (ESTER)N,N'-TRIMETHYLENEBIS(ACTOBIONAMIDE)HEXADECAKIS(SODIUM SULPHATE) (ESTER)
物性
構造計算による物性
- 極性表面積
- 1,290 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 70
- 回転可能結合数
- 36
- 重原子数
- 131
- 形式電荷
- 0
- 複雑度
- 4,720
関連反応
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