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Represil
CAS: 13870-90-1 | C72H100CoN18O17P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13870-90-1
Molecular Formula:
C72H100CoN18O17P
Molecular Weight:
1579.6080000000004 g/mol
Names and Synonyms:
Represil
Enzicoba
Adenosyl B12
Coenzyme B12
Dolonevran
Cobinamide, Co-(5′-deoxyadenosin-5′-yl)-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3)
Cobinamide, Co-(5′-deoxyadenosine-5′) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole
Cobinamide, Co-(5′-deoxyadenosine-5′) deriv., hydroxide, dihydrogen phosphate (ester), inner salt, 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
Cobalamin, Co-(5′-deoxy-5′-adenosyl)-
Cobalamin coenzyme
Coenzyme B12
DBC coenzyme
5′-Deoxyadenosylcobalamin
5′-Deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide
α-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme
Vitamin B12 coenzyme
Cobamide coenzyme, (5′-deoxy-5′-adenosyl)-
Dibencozide
Vitamin B12, Co-(5′-deoxy-5′-adenosyl) deriv.
5′-Deoxyadenosyl vitamin B12
(5′-Deoxy-5′-adenosyl)cobamide coenzyme
α-(5,6-Dimethylbenzimidazolyl)-Co-5′-deoxyadenosylcobamide
(5,6-dimethylbenzimidazolyl)cobamide coenzyme
Cobamide, Co-(5′-deoxy-5′-adenosyl)-α-(5,6-dimethyl-1H-benzimidazolyl)-
Cobamide coenzyme, (5,6-dimethyl-1H-benzimidazolyl)-
Cobamamide
5,6-Dimethylbenzimidazolyl-Co-5′-deoxyadenosylcobamide
Adenosylcobalamin
5′-Deoxy-5′-adenosylcobalamin
5-Deoxyadenosylcobalamin
Deoxyadenosylcobalamin
Funacomide
Calomide
Actimide
Cobazymase
Betarin
Hi-Fresmin
DBC
Anabasi
Dibenzcozamide
Dimebenzcozamide
LM 176
Xobaline
Coenzile
Hycobal
Cobanzyme
Indusil
Cobalion
Sabalamin
Cobatlamin S
Heraclene
DBCC
Identifiers:
SMILES:
CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1C(O)[C@@H]([n+]6c[nH]c7cc(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-].[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co+3]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 1579.6080000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 1578.6583403699992 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 109 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 28 count | RDKit |
| Hydrogen Bond Donors | 18 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 27 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 599.1000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.988650000000011 | RDKit |
| molecular_mass | 1579.61 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)CCC1C=2C=C3[N]4=C(C(=C5[N-]6C7C(CC(=O)N)C5(C)CCC(=O)NCC(OP(=O)([O-])OC8C(O)C(OC8CO)N9C=[N](C=%10C=C(C(=CC%109)C)C)[Co+3]4%116([N]2C(=C(C%12=[N]%11C7(C)C(C)(CC(=O)N)C%12CCC(=O)N)C)C1(C)CC(=O)N)[CH2-]C%13OC(N%14C=NC=%15C(=NC=NC%15%14)N)C(O)C%13O)C)C)C(CCC(=O)N)C3(C)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=OAJLVMGLJZXSGX-RQKYJTTQSA-L None | Legacy Database |
| cas-name | Coenzyme B12 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 394.3747000000009 | RDKit |
