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| CAS No.: | 13870-90-1 |
|---|---|
| Name: | 5'-Deoxyadenosylcobalamin |
| Molecular Structure: | |
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| 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: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 583.18000 |
| LogP: | 6.19200 |
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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. |