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  2. 108347-97-3

108347-97-3

(name: Succinyl Coenzyme A Sodium)
108347-97-3
Product Name:Succinyl Coenzyme A Sodium
CAS No:108347-97-3
MF:C25H40N7O19P3S.xNa
MW:865.59
CID:127981
PubChem ID:71433916
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Names and Identifiers

  • Coenzyme A, S-(hydrogenbutanedioate), sodium salt (9CI)
  • Succinyl coenzyme A sodium salt
  • disodium 1-{(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]tetrahydrofuran-2-yl}-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oate 3,5-dioxide (non-preferred name)
  • Succinyl CoA, Li-salt
  • succinyl coenzyme A sodium
  • coenzyme A succinyl derivative, trisodium salt
  • 108347-97-3
  • 1-{(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]oxolan-2-yl}-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-oate (non-preferred name)
  • 4-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy(oxido)phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
  • DTXSID90849581
  • SUCCINYL COENZYME A SODIUM SALT
  • 1ST165920Na
  • 1-{(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-[(hydroxyphosphinato)oxy]oxolan-2-yl}-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphadocosan-22-oate
  • InChIKey:OGQAUOWZUXZONA-AAUTWNBBSA-L
  • Inchi:InChI=1S/C25H40N7O19P3S.Na/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32;/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42);/q;+1/p-2/t13-,18-,19-,20?,24-;/m1./s1
  • SMILES:O=C(CCC(SCCNC(CCNC(C(C(COP(OP(OC[C@H]1O[C@@H](N2C=NC3=C(N=CN=C23)N)[C@H](O)[C@@H]1OP([O-])(O)=O)(O)=O)(O)=O)(C)C)O)=O)=O)=O)[O-].[Na+]

Chemical and Physical Properties

Computed Properties

  • 精确分子量: 911.09544
  • 氢键供体数量: 8
  • 氢键受体数量: 24
  • 可旋转化学键数量: 22
  • 同位素质量: 865.11560417g/mol
  • 重原子数量: 55
  • 复杂度: 1500
  • 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): none
  • 互变异构体数量: 12
  • 表面电荷: -2
  • 拓扑分子极性表面积: 432Ų

Experimental Properties

  • LogP: -0.67090
  • PSA: 406.59
Security Information
  • Symbol: GHS07 GHS07
  • WGK Germany:3
  • 安全术语:Hazard Codes XiRisk Statements 36/37/38Safety Statements 22-26-36WGK Germany 3
  • 安全说明:22-26-36
  • 风险术语:36/37/38
  • 危險品標誌: Xi Xi
  • 危险品运输编号:NONH for all modes of transport
  • 危害声明:H315-H319-H335
  • 警示性声明:P280-P305+P351+P338-P337+P313
  • 储存条件:−20°C
  • 危险类别码:36/37/38
  • 信号词:Warning

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