5-脱氧-5-(6-甲基-2,4,7-三氧基-1,3,4,7-四氢蝶呤-8(2H)-基)-D-核糖醇 | 2184-54-5
5-脱氧-5-(6-甲基-2,4,7-三氧基-1,3,4,7-四氢蝶呤-8(2H)-基)-D-核糖醇
5-deoxy-5-(6-methyl-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl)-D-ribitol
2184-54-5
C12H16N4O7
328.27804
名称和标识符
InChIKey |
COXMGTTXHPRZBO-BBVRLYRLSA-N |
Inchi |
InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1 |
SMILES |
CC1=C(O)N(C2=NC(NC(C2=N1)=O)=O)C[C@H](O)[C@H](O)[C@H](O)CO |
别名信息
- 英文别名 -
- 5-deoxy-5-(6-methyl-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl)-D-ribitol
- RL-6-Me-7-OH
- DTXSID701289963
- 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer)
- CHEBI:60900
- CHEBI:73090
- C05995
- 6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
- 1VY
- 7-Hydroxy-6-methyl-8-(1-D-ribityl)lumazine
- 6-Methyl-7-hydroxy-8-ribityllumazine
- 7-hydroxy-6-methyl-8-D-ribityllumazine
- SCHEMBL11754109
- QCYVUUAIJUUUPI-BBVRLYRLSA-N
- 4l4v
- 1-deoxy-1-(6-methyl-2,4,7-trioxo-1,3,4,7-tetrahydropteridin-8(2H)-yl)-D-ribitol
- 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
- Photolumazine C
- 1-deoxy-1-(3,4-dihydro-7-hydroxy-6-methyl-2,4-dioxo-8(2H)-pteridinyl)-D-Ribitol
- Epitope ID:178095
- CHEBI:27581
- Q27103208
- 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)
- Masuda's compound V
- 1-deoxy-1-(2-hydroxy-6-methyl-4,7-dioxo-1,7-dihydropteridin-8(4H)-yl)-D-ribitol
- CS-0907073
- 6-Methyl-7-oxo-8-ribityllumazine
- SCHEMBL15603800
- 7-Hydroxy-6-methyl-8-ribityllumazine
- HY-157194
- 7-Hydroxy-6-methyl-8-ribityl lumazine
物化性质
实验特性
计算特性
精确分子量 |
328.102 |
氢键供体数量 |
6 |
氢键受体数量 |
11 |
可旋转化学键数量 |
5 |
同位素质量 |
328.102 |
重原子数量 |
23 |
复杂度 |
615 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
3 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-4.1 |
拓扑分子极性表面积 |
172Ų |
化合物详情(旧版)
物理化学性质
密度:1.88g/cm3
折射率:1.761
5-脱氧-5-(6-甲基-2,4,7-三氧基-1,3,4,7-四氢蝶呤-8(2H)-基)-D-核糖醇推荐生产厂家