IMPPAT Phytochemical information: 
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-tri
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-tri
Summary

SMILES: OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(OC(CNC(=O)CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=O)N)[C@]1(C)[N-]/C(=C(/C)C3=N/C(=CC4=N/C(=C2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C.[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-WYVZQNDMSA-L
DeepSMILES: OC[C@H]O[C@@H][C@@H][C@@H]5OP=O)OCCNC=O)CC[C@@]C)C=N[C@H][C@@H]5CC=O)N))))[C@]C)[N-]/C=C/C)C=N/C=CC=N/C=C%15/C))/[C@@H]CCC=O)N))))C5C)C)))))))/[C@H][C@]5C)CC=O)N))))CCC=O)N)))))))))/[C@H][C@]5C)CC=O)N))))CCC=O)N)))))))))))))))))C)))[O-]))))O))ncncc5ccC)cc6)C.[C-]#N.[Co+3]
Scaffold Graph/Node/Bond level: O=C(CCC1CC2N=C1C=C1CCC(=N1)C=C1CCC(=N1)C=C1CCC2[N-]1)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1
Scaffold Graph/Node level: OC(CCC1CC2NC1CC1CCC(CC3CCC(CC4CCC2N4)N3)N1)NCCOP(O)OC1COC(N2CNC3CCCCC32)C1
Scaffold Graph level: CC(CCCCC(C)CC1CCC(C2CCC3CCCCC32)C1)CCC1CC2CC1CC1CCC(CC3CCC(C3)CC3CCC2C3)C1
Functional groups: C/C1=C2CCC(=N2)/C=C2/CCC(=N2)/C(C)=C(/C)[N-]CCN=C1C; CC(N)=O; CNC(C)=O; CO; COC; COP(=O)([O-])OC; [C-]#N; [Co+3]; cn(c)C; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Tetrapyrroles and derivatives
ClassyFire Subclass: Corrinoids
Synonymous chemical names:
cyanocobalamine, vitamin b-12, vitamin b12
External chemical identifiers:
CID:10887743
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
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-tri
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1355.39
Log P RDKit 3.41
Topological polar surface area (Å2) RDKit 488.71
Number of hydrogen bond acceptors RDKit 20
Number of hydrogen bond donors RDKit 9
Number of carbon atoms RDKit 63
Number of heavy atoms RDKit 93
Number of heteroatoms RDKit 30
Number of nitrogen atoms RDKit 14
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 14
Stereochemical complexity RDKit 0.22
Number of sp hybridized carbon atoms RDKit 1
Number of sp2 hybridized carbon atoms RDKit 23
Number of sp3 hybridized carbon atoms RDKit 39
Shape complexity RDKit 0.63
Number of rotatable bonds RDKit 20
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 6
Number of aliphatic rings RDKit 6
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 8
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 8
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-tri
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0481