4042-12-0 ((adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine)

快速询单

结构式：

adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosineMOL文件

CAS号：

4042-12-0

英文名称：

adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine

分子式：

C₄₀H₄₉N₂₀O₂₂P₃

分子量：

1254.85914778709

adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine(4042-12-0)名称与标识符

名称

英文别名：

adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine;(AP)3A;Adenosine, adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-;4042-12-0;

标识符

InChIKey：

FBZOCUXKRQGNFK-HKIDEBSPSA-N

Inchi：

1S/C40H49N20O22P3/c41-29-17-33(49-5-45-29)57(9-53-17)37-22(63)21(62)14(77-37)2-73-83(67,68)81-27-16(79-39(24(27)65)59-11-55-19-31(43)47-7-51-35(19)59)4-75-85(71,72)82-28-15(78-40(25(28)66)60-12-56-20-32(44)48-8-52-36(20)60)3-74-84(69,70)80-26-13(1-61)76-38(23(26)64)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-66H,1-4H2,(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1

SMILES：

P(=O)(O)(OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O)O[C@H]1[C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O[C@@H]1COP(=O)(O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2)O

adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine(4042-12-0)物化性质

实验特性

折射率 : 2.037
密度 : 2.46

计算特性

精确分子量 : 1254.254
氢键供体数量 : 13
氢键受体数量 : 38
可旋转化学键数量 : 20
同位素质量 : 1254.254
重原子数量 : 85
复杂度 : 2470
同位素原子数量 : 0
确定原子立构中心数量 : 16
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） : -10.1
拓扑分子极性表面积 : 604Å²

adenylyl-(3'-5')-adenylyl-(3'-5')-adenylyl-(3'-5')-adenosine(4042-12-0)相关文献

1. Metallocyclodextrins of 6A-(3-aminopropylamino)-6A-deoxy-β-cyclodextrin: their formation and enantioselective complexation of (R)- and (S)-tryptophan anions in aqueous solution
Susan E. Brown,John H. Coates,Christopher J. Easton,Stephen F. Lincoln J. Chem. Soc. Faraday Trans. 1994 90 739
2. Stereochemistry of the side-chain dehydrogenation of N-benzyloxycarbonyl-(S)-tryptophan by Chromobacterium violaceum
Mark E. Gustafson,Delwyn Miller,Patrick J. Davis,John P. Rosazza,Ching-Jer Chang,Heinz G. Floss J. Chem. Soc. Chem. Commun. 1977 842
3. Sustainable metal-based catalysts for the synthesis of cyclic carbonates containing five-membered rings
James W. Comerford,Ian D. V. Ingram,Michael North,Xiao Wu Green Chem. 2015 17 1966
4. Sustainable metal-based catalysts for the synthesis of cyclic carbonates containing five-membered rings
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5. Enhancing the enantioselective recognition and sensing of chiral anions by halogen bonding
Jason Y. C. Lim,Igor Marques,Liliana Ferreira,Vítor Félix,Paul D. Beer Chem. Commun. 2016 52 5527
6. Two-channel dansyl/tryptophan emitters with a cholic acid bridge as reporters for local hydrophobicity within supramolecular systems based on bile salts
M. Gomez-Mendoza,M. Luisa Marin,Miguel A. Miranda Org. Biomol. Chem. 2014 12 8499
7. Selective excitation and detection of maximum quantum coherence of a group of scalar coupled protons in chiral molecules: an NMR experiment for enantiodiscrimination
Divya Kumari,Sankeerth Hebbar,N. Suryaprakash RSC Adv. 2013 3 3071
8. Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity
Sandra Luber Phys. Chem. Chem. Phys. 2018 20 28751
9. Pathogen inactivation of cruciferous phytoalexins: detoxification reactions, enzymes and inhibitors
M. Soledade C. Pedras,Abbas Abdoli RSC Adv. 2017 7 23633
10. Kinetic and thermodynamic control in the stereoselective formation of trans- and cis-2-ferrocenyl-3-pivaloyl-4-alkyl-1,3-oxazolidin-5-ones
Francisco Alonso,Stephen G. Davies,Almut S. Elend,Andrew D. Smith Org. Biomol. Chem. 2009 7 518

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