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13870-90-1 | Cobinamide, Co-(5'-deoxyadenosin-5'-yl)-, f-(dihydrogen phosphate),inner salt, 3'-ester with(5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3)
CAS No: 13870-90-1 Catalog No: AG01CB8H MDL No:MFCD00135609
Product Description
Catalog Number:
AG01CB8H
Chemical Name:
Cobinamide, Co-(5'-deoxyadenosin-5'-yl)-, f-(dihydrogen phosphate),inner salt, 3'-ester with(5,6-dimethyl-1-a-D-ribofuranosyl-1H-benzimidazole-kN3)
CAS Number:
13870-90-1
Molecular Formula:
C72H107CoN18O17P
Molecular Weight:
1586.6373
MDL Number:
MFCD00135609
IUPAC Name:
(2S,3S,4R,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] [(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
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;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6+,7+,10+;/m11./s1
InChI Key:
OAJLVMGLJZXSGX-SLAFOUTOSA-L
SMILES:
OC[C@H]1O[C@H]2[C@@H]([C@@H]1OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]1(C3=C(C4=[N]5[Co+3]67(n8cn2c2cc(C)c(cc82)C)([CH2-][C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc8c2ncnc8N)[N]2=C(C=C5C([C@@H]4CCC(=O)N)(C)C)[C@H]([C@](C2=C(C2=[N]7[C@]([C@H]([N-]36)[C@@H]1CC(=O)N)(C)[C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)C)C)O
EC Number:
237-627-6
Properties
Complexity:
3730
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
18
Defined Bond Stereocenter Count:
3
Exact Mass:
1578.658g/mol
Formal Charge:
0
Heavy Atom Count:
109
Hydrogen Bond Acceptor Count:
27
Hydrogen Bond Donor Count:
12
Isotope Atom Count:
0
Molecular Weight:
1579.608g/mol
Monoisotopic Mass:
1578.658g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
571A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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