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1638750-96-5

1638750-96-5 | Adenosine, [P(R)]-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thioadenylyl-(2'→5')-, cyclic nucleotide, ammonium salt (1:2)

CAS No: 1638750-96-5 Catalog No: AG001UGI MDL No:

Product Description

Catalog Number:
AG001UGI
Chemical Name:
Adenosine, [P(R)]-5'-O-[(R)-hydroxymercaptophosphinyl]-P-thioadenylyl-(2'→5')-, cyclic nucleotide, ammonium salt (1:2)
CAS Number:
1638750-96-5
Molecular Formula:
C20H30N12O10P2S2
Molecular Weight:
724.6041
InChI:
InChI=1S/C20H24N10O10P2S2.2H3N/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30;;/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26);2*1H3/t7-,8-,11?,12?,13+,14-,19?,20?,41?,42?;;/m1../s1
InChI Key:
VZYXAGGQHVUTHM-UXFQZYQHSA-N
SMILES:
O[C@@H]1[C@H]2CO[P@@](=O)([S-])O[C@@H]3[C@@H](CO[P@](=O)(O[C@H]1[C@@H](O2)n1cnc2c1ncnc2N)[S-])O[C@H]([C@@H]3O)n1cnc2c1ncnc2N.[NH4+].[NH4+]

Properties

Complexity:
1180  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
724.112g/mol
Formal Charge:
0
Heavy Atom Count:
46  
Hydrogen Bond Acceptor Count:
22  
Hydrogen Bond Donor Count:
8  
Isotope Atom Count:
0
Molecular Weight:
724.602g/mol
Monoisotopic Mass:
724.112g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
308A^2
Undefined Atom Stereocenter Count:
4  
Undefined Bond Stereocenter Count:
0

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