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Cobinamide,Co-(acetato-kO)-,dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3) (22465-48-1)

Identification
Name:Cobinamide,Co-(acetato-kO)-,dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3)
Synonyms:Cobalamin,acetato- (6CI);Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate(ester), inner salt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole;Cobinamide, acetate(salt) hydroxide, dihydrogen phosphate (ester), inner salt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole(8CI);Cobinamide, acetate phosphate, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole,inner salt (7CI);Acetatocobalamin;Depo-gamma;Fresmin S;Hydroxocobalaminacetate;Hydroxycobalamine acetate;Novidroxin;Twelvmin;Hydroxocobalamin acetate;
CAS:22465-48-1
EINECS: 245-019-7
Molecular Formula: C64H91CoN13O16P
Molecular Weight: 1389.3997
InChI: InChI=1/C62H90N13O14P.C2H4O2.Co/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;1-2(3)4;/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);1H3,(H,3,4);/q;;+2/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1
Molecular Structure: (C64H91CoN13O16P) Cobalamin,acetato- (6CI);Cobinamide, acetate (salt) hydroxide, dihydrogen phosphate(ester), inner sa...
Properties
Melting Point: >3000C.
Flash Point: °C
Boiling Point: °Cat760mmHg
Density:g/cm3
Specification:

The Hydroxocobalamin acetate with cas registry number of 22465-48-1, belongs to the following product categories: (1)Intermediates & Fine Chemicals; (2)Pharmaceuticals. It has the systematic name of Cobinamide, Co(acetato-kappaO)-, dihydrogen phosphate (ester), inner salt, 3'-ester with (5,6-dimethyl-1-alpha-D-ribofuranosyl-1H-benzimidazole-kappaN3). This chemical should store at the temperature of 2-8°C.

Physical properties about this chemical are: (1)ACD/LogP: -2.81; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 27; (4)#H bond donors: 17; (5)#Freely Rotating Bonds: 28; (6)Polar Surface Area: 302.36 Å2. And its chemical property is dark-red crystalline powder.

You can still convert the following datas into molecular structure: 
(1)SMILES: [Co+2].O=C(O)C.O=C(N)C[C@@]8(C=1\N=C(\C=C7/N=C(/C(=C3\[N-]C([C@@]2(/N=C(/C=1C)[C@@H](CCC(=O)N)[C@@]2(CC(=O)N)C)C)[C@H](CC(=O)N)[C@@]3(C)CCC(=O)NC[C@@H](OP([O-])(=O)O[C@@H]6[C@H](O[C@H](n5cnc4cc(c(cc45 )C)C)[C@@H]6O)CO)C)C)[C@@H](CCC(=O)N)C7(C)C)[C@H]8CCC(=O)N)C;
(2)InChI: InChI=1/C62H90N13O14P.C2H4O2.Co/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;1-2(3)4;/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);1H3,(H,3,4);/q;;+2/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1;
(3)InChIKey: QHSPIHUMLGFPKX-NHNHQCGSBN;
(4)Std. InChI: InChI=1S/C62H90N13O14P.C2H4O2.Co/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;1-2(3)4;/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);1H3,(H,3,4);/q;;+2/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,62-;;/m0../s1;
(5)Std. InChIKey: QHSPIHUMLGFPKX-PMEYKKDOSA-L

The toxicity data is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2gm/kg (2000mg/kg)   Drugs in Japan Vol. 6, Pg. 622, 1982.

Flash Point: °C
Storage Temperature: 2-8°C
Usage:Physiological analog of vitamin B12 where the CN group is replaced with OH. Exists in aqueous solution as an equilibrium mixture of the hydroxy isomer and the ionic aqua isomer (aquacobalamin). Precursor of the coenzymes methylcobalamin and cobama
Safety Data
 

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