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148253-84-3 | Adenosine 5'-(trihydrogen diphosphate), 3'-C-methyl-
CAS No: 148253-84-3 Catalog No: AG001FKE MDL No:
Product Description
Catalog Number:
AG001FKE
Chemical Name:
Adenosine 5'-(trihydrogen diphosphate), 3'-C-methyl-
CAS Number:
148253-84-3
Molecular Formula:
C11H17N5O8P2
Molecular Weight:
409.2289
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]methoxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
InChI:
InChI=1S/C11H14N5O8P2/c1-11(18)5(2-22-26(21)24-25(19)20)23-10(7(11)17)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-18H,2H2,1H3,(H2-,12,13,14,19,20)/q+1/p+1/t5-,7+,10-,11-/m1/s1
InChI Key:
RBPHGZQFIUMWOR-ZGUVBZSNSA-O
SMILES:
OP(=O)OP(=O)OC[C@H]1O[C@H]([C@@H]([C@]1(C)O)O)n1cnc2c1ncnc2N
Properties
Complexity:
575
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
407.04g/mol
Formal Charge:
2
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
407.216g/mol
Monoisotopic Mass:
407.04g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5
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