604-79-5 (β-NADP+,beta-NADP+)

结构式:
CAS号:
604-79-5
中文名称:
β-NADP+
英文名称:
beta-NADP+
分子式:
C21H29N7O17P3
分子量:
744.412947416306

β-NADP+(604-79-5)名称与标识符

名称

英文别名:
beta-NADP+;NAD(P)+;NAD+;NADP(+);NADP(1+);NADP+;nicotinamide adenine dinucleotide phosphate;BDBM11939;XJLXINKUBYWONI-NNYOXOHSSA-O;[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;NINDS_000706;604-79-5;144906-21-8;Spectrum2_000023;53-59-8;KBioSS_002010;122985-21-1;Nadide phosphate;NAD phosphate;NS00070399;141442-04-8;12751-04-1;DivK1c_000706;Mating pheromone precursor Er 2;b-NADP;KBio2_004578;KBioGR_001523;beta-nicotinamide adenine dinucleotide phosphate;Q26987754;coenzyme II;SPBio_000085;NADP;nicotinamide adenine dinucleotide phosphate (NADP);KBio1_000706;C00006;GTPL3045;Spectrum4_000862;Spectrum5_001481;CHEBI:18009;KBio2_007146;[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate;nadp nicotinamide-adenine-dinucleotide phosphate;112429-07-9;CHEMBL5079525;BRN 3885115;IDI1_000706;2'-O-phosphonoadenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate};Spectrum_001530;TPN;DTXSID401102609;Codehydrase II;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-->5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium;bmse000263;FENOPON TC-42;Murine transcription factor E3;KBio2_002010;((2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl)methyl (((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) hydrogen phosphate;2'-O-phosphonoadenosine 5'-(3-(1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl) dihydrogen diphosphate);TPN-ox;NADP-ox;nicotinamide adenine dinucleotide-P;Adenosine 5a(2)-(trihydrogen diphosphate), 2a(2)-(dihydrogen phosphate), Pa(2)a5a(2)-ester with 3-(aminocarbonyl)-1-I(2)-D-ribofuranosylpyridinium;

标识符

MDL:
MFCD00144499
InChIKey:
XJLXINKUBYWONI-NNYOXOHSSA-O
Inchi:
1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
SMILES:
P(=O)(O)(O)O[C@H]1[C@H](N2C=NC3C(N)=NC=NC2=3)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H]([N+]3C=CC=C(C(N)=O)C=3)O2)O)O)[C@H]1O

β-NADP+(604-79-5)物化性质

计算特性

  • 精确分子量 : 744.08327848g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 13
  • 同位素质量 : 744.08327848g/mol
  • 重原子数量 : 48
  • 复杂度 : 1300
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 不确定原子立构中心数量 : 0
  • 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) : -7
  • 拓扑分子极性表面积 : 365Ų

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