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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.

External Resources

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

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