33116-16-4 (N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide,N-{9-[(4ar,6r,7r,7as)-2,7-dihydroxy-2-oxidotetrahydro-4h-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9h-purin-6-yl}butanamide)

CAS号:
33116-16-4
中文名称:
N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide
英文名称:
N-{9-[(4ar,6r,7r,7as)-2,7-dihydroxy-2-oxidotetrahydro-4h-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9h-purin-6-yl}butanamide
分子式:
C14H18N5O7P
分子量:
399.295783519745

N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide(33116-16-4)名称与标识符

名称

中文别名:
N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide;
英文别名:
N-{9-[(4ar,6r,7r,7as)-2,7-dihydroxy-2-oxidotetrahydro-4h-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9h-purin-6-yl}butanamide;Cyclic N6-monobutyryl AMP, sodium salt;Sodium N6-monobutyryl cyclic AMP;Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic hydrogen phosphate, sodium salt;Cyclic N6-monobutyryl AMP, sodium salt; Sodium N6-monobutyryl cyclic AMP; Butyramide, N-(9-beta-D-ribofuranosyl-9H-purin-6-yl)-, cyclic hydrogen phosphate, sodium salt;Monobutyryl adnosine cyclic 3',5'-monophosphate;Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate);6-MB-cAMP;13117-60-7;Adenosine, N-(1-oxobutyl)-, cyclic 3',5'-(hydrogen phosphate), sodium salt;N(6)-Monobutyryl adenosine-3',5'-cyclic monophosphate;N6-Butyryl-cAMP;N(6)-Butyryl cyclic AMP;SCHEMBL9635980;N(6)-butyryl-cAMP;N6-Monobutyryl-cAMP;DTXSID60927103;CHEBI:84605;N(6)-Butyryl adenosine-3',5'-cyclic monophosphate;N-(9-((4AR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9H-purin-6-yl)butyramide;N6-Monobutyryladenosine-3',5'-cyclic monophosphate;N6-Butyryladenosine 3',5'-cyclic phosphate;N(6)-Monobutyryl cyclic AMP;33116-16-4;N6-Monobutyryladenosine-3',5'-cyclic monophosphoric acid;Q27157909;NS00123894;Cyclic N6-monobutyryl-AMP;Monobutyryl cyclic AMP;N-[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]butanamide;N6-Butyryl-3',5'-cyclic AMP;Cyclic N6-monobutyryladenosine-3',5'-monophosphate;N-{9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda(5)-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide;BUTYRAMIDE, N-(9-beta-D-RIBOFURANOSYL-9H-PURIN-6-YL)-, cyclic HYDROGEN PHOSPHATE;N(6)-butanoyl-cAMP;EINECS 251-382-2;N-[9-(2,7-Dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9H-purin-6-yl]butanimidic acid;

标识符

InChIKey:
NVGDLMUKSMHEQT-FRJWGUMJSA-N
Inchi:
1S/C14H18N5O7P/c1-2-3-8(20)18-12-9-13(16-5-15-12)19(6-17-9)14-10(21)11-7(25-14)4-24-27(22,23)26-11/h5-7,10-11,14,21H,2-4H2,1H3,(H,22,23)(H,15,16,18,20)/t7-,10-,11-,14-/m1/s1
SMILES:
P1(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](N3C=NC4C(NC(CCC)=O)=NC=NC3=4)O2)O)O1

N-{9-[(4aR,6R,7R,7aS)-2,7-Dihydroxy-2-oxidotetrahydro-4H-furo[3,2 -d][1,3,2]dioxaphosphinin-6-yl]-9H-purin-6-yl}butanamide(33116-16-4)物化性质

实验特性

  • LogP : 0.98850
  • PSA : 171.22000
  • 折射率 : 1.813
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.98

计算特性

  • 精确分子量 : 399.094
  • 氢键供体数量 : 3
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 4
  • 同位素质量 : 399.094
  • 重原子数量 : 27
  • 复杂度 : 627
  • 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 : 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) : -1.9
  • 拓扑分子极性表面积 : 158Ų