103383-67-1 ((2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-trioxa-1,3-diphosphahexacos-1-yl]-b-D-arabinofuranosyl]- (9CI))

CAS号:
103383-67-1
英文名称:
2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-trioxa-1,3-diphosphahexacos-1-yl]-b-D-arabinofuranosyl]- (9CI)
分子式:
C46H87N3O14P2
分子量:
968.142216920853

2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-trioxa-1,3-diphosphahexacos-1-yl]-b-D-arabinofuranosyl]- (9CI)(103383-67-1)名称与标识符

名称

英文别名:
2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-trioxa-1,3-diphosphahexacos-1-yl]-b-D-arabinofuranosyl]- (9CI);[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] hexadecanoate;2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-tri...;2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-trioxa-1,3-diphosphahexacos-1-yl]-;ara-CDP-1-O-octadecyl-2-O-palmitoyl-sn-glycerol;1-beta-D-Arabinofuranosylcytosine 5'-diphosphate-1-O-octadecyl-2-O-palmitoyl-glycerol;2(1H)-Pyrimidinone, 4-amino-1-(5-O-(1,3-dihydroxy-6-((1-oxohexadecyl)oxy)-2,4,8-trioxa-1,3-diphosphahexacos-1-yl)-beta-D-arabinofuranosyl)-, P,P'-dioxide;4-amino-1-{5-O-[({[2-(hexadecanoyloxy)-3-(octadecyloxy)propoxy](hydroxy)phosphoryl}oxy);Ara-cdp-3-O-octadecyl-2-O-palmitoyl-sn-glycerol;Ara-cdp-opg;1-{5-O-[({[2-(Hexadecanoyloxy)-3-(octadecyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-4-imino-1,4-dihydropyrimidin-2-ol;DTXSID60908351;103383-67-1;CHEMBL3350504;

标识符

InChIKey:
VZNJHZQSKLZCNH-JGJFOBQESA-N
Inchi:
1S/C46H87N3O14P2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-58-36-39(61-42(50)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2)37-59-64(54,55)63-65(56,57)60-38-40-43(51)44(52)45(62-40)49-34-33-41(47)48-46(49)53/h33-34,39-40,43-45,51-52H,3-32,35-38H2,1-2H3,(H,54,55)(H,56,57)(H2,47,48,53)/t39?,40-,43-,44+,45-/m1/s1
SMILES:
P(=O)(O)(OP(=O)(O)OCC(COCCCCCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC[C@@H]1[C@H]([C@@H]([C@H](N2C(N=C(C=C2)N)=O)O1)O)O

2(1H)-Pyrimidinone,4-amino-1-[5-O-[1,3-dihydroxy-1,3-dioxido-6-[(1-oxohexadecyl)oxy]-2,4,8-trioxa-1,3-diphosphahexacos-1-yl]-b-D-arabinofuranosyl]- (9CI)(103383-67-1)物化性质

实验特性

  • LogP : 10.70890
  • PSA : 269.03000
  • 折射率 : 1.544
  • 沸点 : 954.1°Cat760mmHg
  • 闪点 : 530.8°C
  • 密度 : 1.23

计算特性

  • 精确分子量 : 967.566328g/mol
  • 氢键供体数量 : 5
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 44
  • 同位素质量 : 967.566328g/mol
  • 重原子数量 : 65
  • 复杂度 : 1420
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 11.1
  • 拓扑分子极性表面积 : 246Ų
  • 分子量 : 968.1g/mol