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18422-05-4

18422-05-4 | 5'-Adenylic acid, hydrate (1:1)

CAS No: 18422-05-4 Catalog No: AG00387Q MDL No:MFCD00149360

Product Description

Catalog Number:
AG00387Q
Chemical Name:
5'-Adenylic acid, hydrate (1:1)
CAS Number:
18422-05-4
Molecular Formula:
C10H16N5O8P
Molecular Weight:
365.2365
MDL Number:
MFCD00149360
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
InChI:
InChI=1S/C10H14N5O7P.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1H2/t4-,6-,7-,10-;/m1./s1
InChI Key:
ZOEFQKVADUBYKV-MCDZGGTQSA-N
SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O.O

Properties

Complexity:
481  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
365.074g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
365.239g/mol
Monoisotopic Mass:
365.074g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

Literature

Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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