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Home > Other Building Blocks > 125225-71-0
125225-71-0 | 5'-Adenylic acid, N-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-
CAS No: 125225-71-0 Catalog No: AG000NDE MDL No:
Product Description
Catalog Number:
AG000NDE
Chemical Name:
5'-Adenylic acid, N-[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]-
CAS Number:
125225-71-0
Molecular Formula:
C15H22N5O8P
Molecular Weight:
431.3376
IUPAC Name:
[3,4-dihydroxy-5-[6-[(4-hydroxy-3-methylbut-2-enyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)
InChI Key:
IRILMCCKFANGJQ-UHFFFAOYSA-N
SMILES:
OC/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)/C
Properties
Complexity:
636
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.121g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
431.342g/mol
Monoisotopic Mass:
431.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
1
XLogP3:
-2.6
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