70639-65-5 (1-甲基-2-氧代腺苷,1-methyl-2-oxoadenosine)

快速询单

结构式：

1-甲基-2-氧代腺苷MOL文件

CAS号：

70639-65-5

中文名称：

1-甲基-2-氧代腺苷

英文名称：

1-methyl-2-oxoadenosine

分子式：

C₁₁H₁₅N₅O₅

分子量：

297.267301797867

1-甲基-2-氧代腺苷(70639-65-5)名称与标识符

名称

英文别名：

1-methyl-2-oxoadenosine;Adenosine, 1,2-dihydro-1-methyl-2-oxo-;1-Methylisoguanosine;6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-2-one;70639-65-5;BDBM82044;CHEMBL507609;DTXCID30143414;PDSP2_000998;6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1-methyl-1H-purin-2(9H)-one;6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-1-methylpurin-2-one;1-methyl-2-hydroxyadenosine;DTXSID00220923;1-METHYLISOGUANOSINE A1 ADENOSINE RECEPT OR;1-Methyl-2-oxoado;6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-2,9-dihydro-1H-purin-2-one;PDSP1_001014;

标识符

InChIKey：

NGSRMSVXLUMDAX-KQYNXXCUSA-N

Inchi：

1S/C11H15N5O5/c1-15-8(12)5-9(14-11(15)20)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2,12H2,1H3/t4-,6-,7-,10-/m1/s1

SMILES：

O1[C@H](CO)[C@H]([C@H]([C@@H]1N1C=NC2=C(N)N(C)C(N=C12)=O)O)O

1-甲基-2-氧代腺苷(70639-65-5)物化性质

实验特性

PSA : 144.21

计算特性

精确分子量 : 297.10745
氢键供体数量 : 4
氢键受体数量 : 7
可旋转化学键数量 : 2
同位素质量 : 297.10731860g/mol
重原子数量 : 21
复杂度 : 573
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） : -2.8
拓扑分子极性表面积 : 144Å²

1-甲基-2-氧代腺苷(70639-65-5)相关文献

1. Excited state dynamics of 2′-deoxyisoguanosine and isoguanosine in aqueous solution
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2. 13C n.m.r. spin–lattice relaxation time measurements determining the major tautomer of 1-methylisoguanosine in solution
Raymond S. Norton,Richard P. Gregson,Ronald J. Quinn J. Chem. Soc. Chem. Commun. 1980 339
3. Chapter 2. Physical methods and techniques. N.M.R. spectroscopy
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5. Marine natural products: metabolites of marine invertebrates
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7. Chapter 15. Biological chemistry. Part (ii) Nucleic acids. (a) Nucleosides and nucleotides
G. Shaw Annu. Rep. Prog. Chem. Sect. B: Org. Chem. 1980 77 299
8. C-nucleoside studies. Part 20. Synthesis of some pyrazolo[4,3-d]pyrimidine acyclonucleosides related to (S)-(2,3-dihydroxypropyl)adenine; a direct method for double functionalization of the pyrazole ring
J. Grant Buchanan,Mark Harrison,Richard H. Wightman,Michael R. Harnden J. Chem. Soc. Perkin Trans. 1 1989 925