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13870-90-1

Basic Information
CAS No.: 13870-90-1
Name: 5'-Deoxyadenosylcobalamin
Molecular Structure:
Molecular Structure of 13870-90-1 (5'-Deoxyadenosylcobalamin)
Formula: C72H100CoN18O17P
Molecular Weight: 1579.66
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;
EINECS: 237-627-6
Solubility: 26g/L(24 oC)
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25-36-26
PSA: 583.18000
LogP: 6.19200
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  • Coenzyme B12

  • Casno:

    13870-90-1

    Coenzyme B12

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    Appearance:95%+ Package:R&D,Pilot run Transportation:per client require Port:Express ,Air, Sea

    Hunan chemfish Pharmaceutical co.,Ltd.located in Lugu High-tech industral park ,Hunan province . with its own R&D center and more than 10000㎡manufacture plant . Chemfish owns

  •  Hunan chemfish Pharmaceutical co.,Ltd

     China (Mainland)  |  Contact Details

    Business Type:Manufacturers

    Tel:0731-85567275

    Address:No.10048, xiangjiang centry bulding ,kaifu district ,changsha city ,Hunan

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  • 5'-Deoxyadenosylcobalamin

  • Casno:

    13870-90-1

    5'-Deoxyadenosylcobalamin

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

    Triumph has the complete production of G- KG - MT service chain,we can make the new technology into productivity quickly in the research and development of new products. Main Business Custom Synthesis:

    Triumph International Development Limilted is engaged in the API, pharmaceutical intermediates research and developmen.Adhering to the "customer first" business philosophy,we suppl

  •  Triumph International Development Limilted

    China (Mainland)  |  Contact Details

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    Tel:+86-536-7971999

    Address:Yinhai Road,Shouguang

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  • 5'-Deoxyadenosylcobalamin Cobamide Cobamamide Supplement Ingredient

  • Casno:

    13870-90-1

    5'-Deoxyadenosylcobalamin Cobamide Cobamamide Supplement Ingredient

    Min.Order: 1 Kilogram

    FOB Price:  USD $ 11000.0-11000.0

    We’re a wholesaler established since 1987, one of the leading exporter of NMN, Glutathione, and other Nutraceutical Ingredients/ Botanical Extracts for Anti-aging, Immune Enhancement and Brain Health. Appearance:Dark red crystalline powder A

    Sinoway Industrial co., ltd. was established in 1987 in Xiamen, China, and now has been a leading group specialized in research, development, custom manufacturing and trading of ph

  •  Sinoway Industrial Co., Ltd.

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    Business Type:Trading Company

    Tel:+86-592-583819

    Address:16/F,Huicheng Comm,Complex,No839 XiaHe Rd, Xiamen,China

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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.