基本情報
- CAS
2184-54-5- 標準SMILES
Cc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O- InChIKey
QCYVUUAIJUUUPI-BBVRLYRLSA-N- 分子式
- C12H16N4O7
- 平均分子量
- 328.28 g/mol
- 単同位体質量
- 328.10189886
概要
7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine is the pteridine that is lumazine substituted with a methyl group at C-6, a hydroxy group at C-7 and a 1-D-ribityl group at N-8. It has a role as an EC 2.5.1.9 (riboflavin synthase) inhibitor. It is functionally related to a ribitol and a lumazine. It is a conjugate acid of a 7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine(1-).
名称と識別子
- 優先名称
- 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
- IUPAC
- 6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
- 英語名
- 7-hydroxy-6-methyl-8-(1-D-ribityl)lumazine
- 分子式
- C12H16N4O7
- 分子量
- 328.28
名称と別名
1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione6-methyl-8-((2S,3S,4R)-2,3,4,5-tetrahydroxypentyl)-1H-pteridine-2,4,7-trioneRefChem:935069RL-6-Me-7-OH2184-54-57-Hydroxy-6-methyl-8-(1-D-ribityl)lumazine7-hydroxy-6-methyl-8-D-ribityllumazineCHEBI:27581Masuda's compound V1-deoxy-1-(3,4-dihydro-7-hydroxy-6-methyl-2,4-dioxo-8(2H)-pteridinyl)-D-Ribitol6-methyl-7-oxo-8-(1-D-ribityl)lumazine
名称をさらに表示
D-Ribitol, 1-deoxy-1-(3,4-dihydro-7-hydroxy-6-methyl-2,4-dioxo-8(2H)-pteridinyl)-7-Hydroxy-6-Methyl-8-((2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl)Pteridine-2,4(3H,8H)-Dione7-Hydroxy-6-Methyl-8-((2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl)Pteridine-2,4(3H,8H)-Dione(WX142001)
1VY7-Hydroxy-6-methyl-8-ribityl lumazine4l4vEpitope ID:178095SCHEMBL11754109SCHEMBL15603800SCHEMBL31673745CHEBI:60900
物性
構造計算による物性
- XLogP
- -4.1
- 極性表面積
- 172 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 615
物理化学的性質
- 融点
- 263 °C · 263 °C (decomp)
- 比重(密度)
- 1.889 · 1.889±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸解離定数(Pka)
- 9.101 · 9.101±0.70(predicted)
- 外見
- Solid
- 色
- Light yellow to yellow
化学と産業
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