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112898-15-4 | 2′(3′)-O-(4-Benzoylbenzoyl)adenosine 5′-triphosphate triethylammonium salt
CAS No: 112898-15-4 Catalog No: AG00391Y MDL No:
Product Description
Catalog Number:
AG00391Y
Chemical Name:
2′(3′)-O-(4-Benzoylbenzoyl)adenosine 5′-triphosphate triethylammonium salt
CAS Number:
112898-15-4
Molecular Formula:
C84H138N16O30P6
Molecular Weight:
2037.9263
IUPAC Name:
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
InChI:
InChI=1S/C24H24N5O15P3.C6H15N/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13;1-4-7(5-2)6-3/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35);4-6H2,1-3H3/t16-,19-,20-,23-;/m1./s1
InChI Key:
HVOVBTNCGADRTH-WBLDMZOZSA-N
SMILES:
O=C(c1ccc(cc1)C(=O)c1ccccc1)O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1cnc2c1ncnc2N.O=C(c1ccc(cc1)C(=O)c1ccccc1)O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-].CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC
Properties
Complexity:
1300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
816.169g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
816.59g/mol
Monoisotopic Mass:
816.169g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
306A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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