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58288-50-9

58288-50-9 | Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3'-esterwith (5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3),hydrochloride

CAS No: 58288-50-9 Catalog No: AG00E91P MDL No:

Product Description

Catalog Number:
AG00E91P
Chemical Name:
Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3'-esterwith (5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3),hydrochloride
CAS Number:
58288-50-9
IUPAC Name:
cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydrate;hydrochloride
InChI:
InChI=1S/C62H90N13O14P.ClH.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H;;1H2/q;;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;;/m1.../s1
InChI Key:
BBQILPBAMXKFOB-BXSGNKEGSA-L
EC Number:
261-200-3

Properties

Complexity:
3150  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4  
Defined Atom Stereocenter Count:
14  
Defined Bond Stereocenter Count:
3  
Exact Mass:
1382.552g/mol
Formal Charge:
0
Heavy Atom Count:
93  
Hydrogen Bond Acceptor Count:
20  
Hydrogen Bond Donor Count:
11  
Isotope Atom Count:
0
Molecular Weight:
1383.843g/mol
Monoisotopic Mass:
1382.552g/mol
Rotatable Bond Count:
26  
Topological Polar Surface Area:
453A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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