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Cobamamide
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Name

Cobamamide

 EINECS 237-627-6
CAS No. 13870-90-1 Density N/A
PSA 583.18000 LogP 6.19200
Solubility 26g/L(24 oC) Melting Point N/A
Formula C72H100CoN18O17P Boiling Point N/A
Molecular Weight 1579.66 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 22-24/25-36-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 13870-90-1 (5'-Deoxyadenosylcobalamin) Hazard Symbols IrritantXi
Synonyms

Cobinamide,Co-(5'-deoxyadenosine-5') deriv., hydroxide, dihydrogen phosphate (ester),inner salt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole;Cobinamide,Co-(5'-deoxyadenosine-5') deriv., hydroxide, dihydrogen phosphate (ester), innersalt, 3'-ester with 5,6-dimethyl-1-a-D-ribofuranosylbenzimidazole (8CI);(5,6-dimethylbenzimidazolyl)cobamidecoenzyme;(5'-Deoxy-5'-adenosyl)cobamide coenzyme;5-Deoxyadenosylcobalamin;5'-Deoxy-5'-adenosylcobalamin;5'-Deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide;5'-Deoxyadenosylcobalamin;Actimide;Adenosylcobalamin;Anabasi;Betarin;Cobalamin coenzyme;Cobamamide;Cobamide coenzyme, (5,6-dimethyl-1H-benzimidazolyl)-;Cobamide coenzyme, (5'-deoxy-5'-adenosyl)-;Cobanzyme;Cobazymase;Coenzile;Coenzyme B12;DBC coenzyme;DBCC;Deoxyadenosylcobalamin;Dibencozide;Funacomide;Heraclene;Hi-Fresmin;Hycobal;LM 176;Represil;Xobaline;a-(5,6-Dimethylbenzimidazolyl)-Co-5'-deoxyadenosylcobamide;

 

Cobamamide Specification

The CAS register number of Cobamamide is 13870-90-1. It also can be called as 5'-Deoxyadenosylcobalamin and the IUPAC name about this chemical is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol; cobalt(3+); [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,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. The molecular formula about this chemical is C72H100CoN18O17P and the molecular weight is 1579.58. It belongs to the following product categories which include Pharmaceuticals; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts and so on.

Physical properties about Cobamamide are: (1)#H bond acceptors: 35; (2)#H bond donors: 20; (3)#Freely Rotating Bonds: 34; (4)Polar Surface Area: 583.18Å2; (5)H-Bond Donor: 12; (6)H-Bond Acceptor: 27; (7)Rotatable Bond Count: 17; (8)Tautomer Count: 384; (9)Exact Mass: 1578.658346; (10)MonoIsotopic Mass: 1578.658346; (11)Topological Polar Surface Area: 571; (12)Heavy Atom Count: 109; (13)Complexity: 3730; (14)Defined Atom StereoCenter Count: 18; (15)Defined Bond StereoCenter Count: 3; (16)Covalently-Bonded Unit Count: 3.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and do not breathe dust, you also need to keep avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: NC(=O)CC%11C4N([Co+]C[C@H]3O[C@@H](n2cnc1c2ncnc1N)[C@H](O)[C@@H]3O)/C(=C(/C)\C\7=N\C(=C/C6=N/C(=C(/C)C/5=N/C4(C)C(C)(CC(=O)N)C\5CCC(=O)N)C(C)(CC(=O)N)C6CCC(=O)N)C(C)(C)C/7CCC(=O)N)C%11(C)CCC(=O)NCC(C) OP([O-])(=O)O[C@@H]%10[C@@H](CO)O[C@H](n9cnc8cc(C)c(C)cc89)[C@@H]%10O
(2)InChI: InChI=1/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31?,34?,35?,36?,37?,41-,52-,53-,56?,57+,59?,60?,61?,62?;4-,6-,7-,10-;/m11./s1/rC72H101CoN18O17P/c1-32-20-42-43(21-33(32)2)89(30-84-42)67-59(102)60(45(28-92)106-67)108-109(103,104)107-34(3)27-81-53(99)18-19-69(8)40(22-50(77)96)63-72(11)71(10,25-52(79)98)39(14-17-49(76)95)55(88-72)35(4)61-70(9,24-51(78)97)37(12-15-47(74)93)41(86-61)23-46-68(6,7)38(13-16-48(75)94)54(87-46)36(5)62(69)91(63)73-26-44-57(100)58(101)66(105-44)90-31-85-56-64(80)82-29-83-65(56)90/h20-21,23,29-31,34,37-40,44-45,57-60,63,66-67,92,100-102H,12-19,22,24-28H2,1-11H3,(H2,74,93)(H2,75,94)(H2,76,95)(H2,77,96)(H2,78,97)(H2,79,98)(H,81,99)(H,103,104)(H2,80,82,83)/q+1/p-1/b46-23-,61-35-,62-36-/t34?,37?,38?,39?,40?,44-,45-,57-,58-,59-,60-,63?,66-,67+,69?,70?,71?,72?/m1/s1
(3)InChIKey: ZIHHMGTYZOSFRC-ULIDNQQOBW
(4)Std. InChI: InChI=1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31?,34?,35?,36?,37?,41-,52-,53-,56?,57+,59?,60?,61?,62?;4-,6-,7-,10-;/m11./s1
(5)Std. InChIKey: ZIHHMGTYZOSFRC-CXGXMSGESA-L

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 intravenous 1gm/kg (1000mg/kg)   Drugs in Japan Vol. -, Pg. 405, 1990.
guinea pig LD50 oral 5gm/kg (5000mg/kg)   Drugs in Japan Vol. -, Pg. 405, 1990.
guinea pig LD50 subcutaneous 2gm/kg (2000mg/kg)   Drugs in Japan Vol. -, Pg. 405, 1990.
mouse LD50 intraperitoneal 2gm/kg (2000mg/kg)   Drugs in Japan Vol. -, Pg. 405, 1990.
mouse LD50 intravenous 1gm/kg (1000mg/kg)   Drugs in Japan Vol. -, Pg. 405, 1990.
mouse LD50 subcutaneous 2gm/kg (2000mg/kg)   Drugs in Japan Vol. -, Pg. 405, 1990.

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