Carboxy-5,6,7,8-tetrahydromethanopterin
基本情報
- CAS
89455-79-8- 標準SMILES
C[C@@H]1Nc2nc(N)[nH]c(=O)c2[N+]2=CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)([O-])O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12- InChIKey
RANKJVUGLXUXOL-CAFBYHECSA-N- 分子式
- C31H43N6O16P
- 平均分子量
- 786.7 g/mol
- 単同位体質量
- 786.2473163
名称と識別子
- 優先名称
- Carboxy-5,6,7,8-tetrahydromethanopterin
- IUPAC
- [(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methyl [(1S)-1,3-dicarboxypropyl] phosphate
名称と別名
Methanopterin, carboxytetrahydro-Carboxy-5,6,7,8-tetrahydromethanopterin89455-79-8beta-D-Talopyranose, 1,6-O-(5-(2-(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-3(or 4)-carboxy-4-((1,3-dicarboxypropyl)amino)-2-hydroxy-3-butenyl)-5-hydroxy-1,3-cyclohexanediyl)-2-deoxy-2-((2,4-dihydroxy-1-oxobutyl)amino)-RefChem:123655MethenyltetrahydromethanopterinSCHEMBL29886448Methenyltetrahydromethanopterin inner saltTetrahydromethenylmethanopterin inner salt5,10-Methenyl-5,6,7,8-tetrahydromethanopterin inner saltD-Ribitol, 1-((6S,6aR,7R)-4-(3-amino-1,2,5,6,6a,7-hexahydro-6,7-dimethyl-1- oxoimidazo(1,5-f)pteridinium-8-yl)phenyl)-1-deoxy-5-O-(5-O-(((1S)-1,3- dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, inner saltD-Ribitol, 1-(4-(3-amino-1,2,5,6,6a,7-hexahydro-6,7-dimethyl-1-oxoimidazo(1,5-f)pteridinium-8-yl)phenyl)-1-deoxy-5-O-(5-O-((1,3-dicarboxypropoxy)hydroxyphosphinyl)-alpha-D-ribofuranosyl)-, inner salt, (1(6S,6aR,7R),5(S))-
データベース識別子
- CAS
89455-79-8- PubChem CID
- 136160608
物性
構造計算による物性
- XLogP
- -4.6
- 極性表面積
- 339 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 18
- 回転可能結合数
- 17
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,550
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