基本情報
- 標準SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O- InChIKey
YSYKRGRSMLTJNL-KFQCIAAJSA-N- 分子式
- C16H26N2O16P2
- 平均分子量
- 564.3 g/mol
- 単同位体質量
- 564.07575674
名称と識別子
- 優先名称
- dTDP-D-glucose
- IUPAC
- [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
名称と別名
dTDP-D-glucoseCHEBI:35248thymidine 5'-[3-(D-glucopyranosyl) dihydrogen diphosphate]{[hydroxy({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acidthymidine 5'-(3-(D-glucopyranosyl) dihydrogen diphosphate)((hydroxy((((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy))phosphoryl)oxy)((((2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl)methoxy))phosphinic acidRefChem:135914SCHEMBL29424336YSYKRGRSMLTJNL-KFQCIAAJSA-N[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphateThymidine-5-diphosphate-D-glucose disodium saltQ27116445
データベース識別子
- PubChem CID
- 439324
- ChEBI
CHEBI:35248- Nikkaji
- J2.032.930K
物性
構造計算による物性
- XLogP
- -5.5
- 極性表面積
- 271 Ų
- 水素結合供与体数
- 8
- 水素結合受容体数
- 16
- 回転可能結合数
- 9
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 978
実験および物理化学的性質
Collision Cross Section
209.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；209.9 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；218.2 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
関連反応
1 件
化合物ノート
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