Products for Research Use Only
RegisterLogin

Cyano-8-epicobalamin

CAT: 0926-FC167411-01Size: 50 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-FC167411-01Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
41325-63-7
Smiles
[Co+3].[C-]#N.[H][C@@] (C) (CN=C (O) CC[C@@]1 (C) C2=NC ([H]) ([C@]1 ([H]) CC (O) =N) [C@]1 (C) NC (=C (C) C3=NC (=CC4=NC (=C2C) [C@@] ([H]) (CCC ([O-]) =N) C4 (C) C) [C@] ([H]) (CCC ([O-]) =N) [C@]3 (C) CC (O) =N) [C@@] ([H]) (CCC ([O-]) =N) [C@]1 (C) CC (O) =N) OP (O) (=O) O[C@]1 ([H]) [C@@] ([H]) (CO) O[C@] ([H]) ([N+]2=CNC3=C2C=C (C) C (C) =C3) [C@]1 ([H]) O
Molecular Formula
C63H88CoN14O14P
Molecular Weight
1,355.36 g/mol
Controlled
No

Chemical Information

8-epi-Cyanocobalamin
CAS Number41325-63-7
PubChem CID123133561
IUPAC Namecobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,4Z,7S,9Z,12R,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;cyanide
Molecular FormulaC63H88CoN14O14P
Molecular Weight1355.4
Topological Polar Surface Area476
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count26
Heavy Atom Count93
Formal Charge0
Complexity3150
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
InChI
InChI=1S/C62H90N13O14P.CN.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;/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);;/q;-1;+3/p-2/t31-,34+,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
InChIKey
FDJOLVPMNUYSCM-KYGGNWNPSA-L
Chemical Structure
2D Structure
2D structure of 8-epi-Cyanocobalamin
CAS: 41325-63-7
CID: 123133561
Formula: C63H88CoN14O14P
MW: 1355.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1355.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count26
Exact Mass1354.567399
Monoisotopic Mass1354.567399
Topological Polar Surface Area476 Ų
Heavy Atom Count93
Formal Charge0
Complexity3150
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Related Products

CatalogName
PEA60131-018-Descarboxamido-8-cyano temozolomide
NKD09818-011-Cyano-5,6,7,8-tetrahydroindolizine-3-carboxylic acid
FC37261-01Cyano ethyl acetamidate
JBA06504-01Benzyl (cyano) methylamine
KKB275888-Cyano-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
NKD56474-018-Cyano-6-azaspiro[3.4]octane-2-carboxylic acid hydrochloride
HEA75667-01N- (5-Cyano-5,6,7,8-tetrahydronaphthalen-2-yl) acetamide
EFA22451-012-Cyano-2-cyclopentylideneethanethioamide
DCA48413-015-Cyano-1-methylbenzoimidazole
FC54380-012-Cyano-3-trifluoromethylpyridine

Alternative Products

CatalogName
C956065Cyano-8-epicobalamin
AR-C03759-01Cyanocobalamin EP Impurity E (Cyano-8-epicobalamin)
440105-018-Descarboxamido-8-cyano Temozolomide
OR3510333-Cyano-8-methoxycoumarin
GTR19276875-01Cyano-PEG4-cyano
sc-2629548-Cyano-7-methoxyimidazo[1,2-a]pyridine
sc-327569Ethyl 8-cyano-4-hydroxy-3-quinolinecarboxylate
OR3510393-Cyano-6,8-dibromo-4-methylcoumarin
OR3510343-Cyano-6,8-dichloro-4-methylcoumarin
OR1075948Ethyl 8-cyano-4-hydroxyquinoline-3-carboxylate

Popular Products