Surugatoxin
基本情報
- CAS
40957-92-4- 標準SMILES
C[C@]1(O)C(=O)N2c3c([nH]c(=O)[nH]c3=O)NC[C@]2(O)[C@@H](C(=O)OC2[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@H]2O)[C@@]12C(=O)Nc1cc(Br)ccc12- InChIKey
BYUCWVNHAZPTMA-RVJSENRVSA-N- 分子式
- C25H26BrN5O13
- 平均分子量
- 684.4 g/mol
- 単同位体質量
- 683.07105
概要
Surugatoxin is a member of pteridines.
名称と識別子
- 優先名称
- Surugatoxin
- IUPAC
- [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro[1H-indole-3,8'-4,5,6,7-tetrahydropyrido[1,2-f]pteridine]-7'-carboxylate
名称と別名
Surugatoxin40957-92-4TC4003XY6DUNII-TC4003XY6DNSC 254240[(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro[1H-indole-3,8'-4,5,6,7-tetrahydropyrido[1,2-f]pteridine]-7'-carboxylateDTXSID30961332CHEBI:184922(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6'a,7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate[(2S,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro[1H-indole-3,8'-4,5,6,7-tetrahydropyrido[1,2-]pteridine]-7'-carboxylate[(2S,3R,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] (3S,6'aR,7'S,9'R)-6-bromo-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro[1H-indole-3,8'-4,5,6,7-tetrahydropyrido[1,2-f]pteridine]-7'-carboxylateD-MYO-INOSITOL, 4-((3S,6'AR,7'S,9'R)-6-BROMO-1,1',2,2',3',4',5',6',6'A,7',9',10'-DODECAHYDRO-6'A,9'-DIHYDROXY-9'-METHYL-1',2,3',10'-TETRAOXOSPIRO(3H-INDOLE-3,8'-(8H)PYRIDO(1,2-F)PTERIDINE)-7'-CARBOXYLATE)
名称をさらに表示
物性
構造計算による物性
- XLogP
- -4.5
- 極性表面積
- 288 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 14
- 回転可能結合数
- 3
- 重原子数
- 44
- 形式電荷
- 0
- 複雑度
- 1,370
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