基本情報
- CAS
104142-46-3- 標準SMILES
O=C(CCSSCCNC(=O)CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC/C=C/c1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O- InChIKey
BVFVAYBZGIQMFG-VOTSOKGWSA-N- 分子式
- C33H54N7O18P3S3
- 平均分子量
- 1,025.9 g/mol
- 単同位体質量
- 1,025.19003241
概要
structure given in first source
名称と識別子
- 優先名称
- biotin-19-SS-dUTP
- IUPAC
- [[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
- 英語名
- [[[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(7-oxo-3-thia-6,8-diazabicyclo[3. 3.0]oct-2-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylami no]prop-1-enyl]pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-p hosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
- 分子式
- C33H54N7O18P3S3
- 分子量
- 1025.934243
名称と別名
Biotin-19-SS-dutpBio-19-SS-dutp104142-46-3RefChem:119877Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-(24-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-5,13,20-trioxo-8,9-dithia-4,12,19-triazatetratetracos-1-en-1-yl)-Uridine 5'-(tetrahydrogen triphosphate), 2'-deoxy-5-[24-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-5,13,20-trioxo-8,9-dithia-4,12,19-triazatetracos-1-en-1-yl]-, [3aS-(3aα,4β,6aα)]- (9CI)[[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylamino]prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate[[[5-[2,4-dioxo-5-[(E)-3-[3-[2-[6-[5-(7-oxo-3-thia-6,8-diazabicyclo[3. 3.0]oct-2-yl)pentanoylamino]hexanoylamino]ethyldisulfanyl]propanoylami no]prop-1-enyl]pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-p hosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
物性
構造計算による物性
- XLogP
- -4.6
- 極性表面積
- 443 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 21
- 回転可能結合数
- 29
- 重原子数
- 64
- 形式電荷
- 0
- 複雑度
- 1,880
物理化学的性質
- 比重(密度)
- 1.546 · 1.546±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 0.97 · 0.97±0.50(Predicted)
化学と産業
サプライヤー1 社
HONEST JOY HOLDINGS LIMITED[email protected]
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…