基本情報
- CAS
94042-86-1- 標準SMILES
Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O- InChIKey
NIRRRMHKPNIJRZ-GAVXYIFYSA-N- 分子式
- C79H100N29O46P7
- 平均分子量
- 2,408.6 g/mol
- 単同位体質量
- 2,407.4540558
名称と識別子
- 優先名称
- Thymidine, 2a(2)-deoxyadenylyl-(3a(2)a5a(2))-2a(2)-deoxyguanylyl-(3a(2)a5a(2))-2a(2)-deoxyadenylyl-(3a(2)a5a(2))-thymidylyl-(3a(2)a5a(2))-2a(2)-deoxyadenylyl-(3a(2)a5a(2))-thymidylyl-(3a(2)a5a(2))-2a(2)-deoxycytidylyl-(3a(2)a5a(2))-
- IUPAC
- [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
名称と別名
DTXSID901098990Thymidine, 2a(2)-deoxyadenylyl-(3a(2)a5a(2))-2a(2)-deoxyguanylyl-(3a(2)a5a(2))-2a(2)-deoxyadenylyl-(3a(2)a5a(2))-thymidylyl-(3a(2)a5a(2))-2a(2)-deoxyadenylyl-(3a(2)a5a(2))-thymidylyl-(3a(2)a5a(2))-2a(2)-deoxycytidylyl-(3a(2)a5a(2))-
データベース識別子
- CAS
94042-86-1- PubChem CID
- 165366155
- DTXSID
DTXSID901098990
物性
構造計算による物性
- XLogP
- -14.2
- 極性表面積
- 1,010 Ų
- 水素結合供与体数
- 18
- 水素結合受容体数
- 59
- 回転可能結合数
- 44
- 重原子数
- 161
- 形式電荷
- 0
- 複雑度
- 6,100
関連反応
0 件
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