Folbic
Basic information
- CAS
454422-75-4- Standard SMILES
C/C1=C2N=C(/C=C3\N/C(=C(/C)C4=N[C@@](C)(C5N=C1[C@](C)(CCC(=O)NC[C@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H](n6cnc7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]/2CCC(N)=O.Cc1ncc(CO)c(CO)c1O.Cl.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.[C-]#N.[Co+2]- InChIKey
FINWBKVDYAMMCL-VKLCNRHNSA-N- Molecular formula
- C90H121ClCoN22O23P+
- Average molar mass
- 2,004.4 g/mol
- Monoisotopic mass
- 2,002.773301
Names & identifiers
- Preferred name
- Folbic
- IUPAC
- (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(2R,3R,5Z,7S,10Z,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-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate;cyanide;hydrochloride
Names & synonyms
FolbicFOLTXFolacin, Vitamin B6 and Vitamin B12Cyanocobalamin / folic acid / pyridoxine454422-75-4
Database identifiers
- CAS
454422-75-4- PubChem CID
- 136170983
Properties
Computed structural properties
- Topological polar surface area
- 766 Ų
- Hydrogen bond donors
- 21
- Hydrogen bond acceptors
- 35
- Rotatable bonds
- 37
- Heavy atoms
- 138
- Formal charge
- 1
- Complexity
- 4,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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