ChemFOnt: Showing chemical card for adenosylcob(III)yrinic acid a,c-diamide (CFc000040869)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:34 UTC

Chemfont ID

CFc000040869

Molecule Identification

Common Name

adenosylcob(III)yrinic acid a,c-diamide

Definition

This compound belongs to the family of Metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Adenosyl cobyrinate a,c diamide	ChEBI
Adenosyl cobyrinate diamide	ChEBI
Adenosylcobyrinic acid a,c-diamide	ChEBI
Adenosyl cobyrinic acid diamide	Generator
Adenosylcobyrinate a,c-diamide	Generator
Adenosylcob(III)yrinate a,c-diamide	HMDB
Adenosyl cobyrinic acid a,c diamide	Generator

Chemical Formula

C₅₅H₇₃CoN₁₁O₁₅

Average Molecular Weight

1187.166

Monoisotopic Molecular Weight

1186.461960915

IUPAC Name

{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

Traditional Name

{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}[(1R,2R,3S,4S,6Z,8S,9S,11Z,14S,18R,19R)-3,8-bis(carbamoylmethyl)-4,9,14,18-tetrakis(2-carboxyethyl)-19-(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)\C(C)(C)[C@@H]1CCC(O)=O

InChI Identifier

InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1

InChI Key

OCNLJCZKGHKJGF-NQYRMHKHSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Corrinoids

Direct Parent

Precorrins

Alternative Parents

Substituents

Precorrin
Metallotetrapyrrole skeleton
Pentacarboxylic acid or derivatives
5'-deoxyribonucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Fatty amide
N-substituted imidazole
Pyrimidine
Imidolactam
Fatty acyl
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Pyrroline
Pyrrolidine
Azole
Ketimine
Secondary alcohol
1,2-diol
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Carbene-type 1,3-dipolar compound
Carboxylic acid
Organic transition metal salt
Organic cobalt salt
Organic oxygen compound
Hydrocarbon derivative
Imine
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Alcohol
Organic salt
Amine
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

cobalt corrinoid (CHEBI:2482 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060429)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	0.57	ALOGPS
logP	-9.7	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	432.31 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	288.98 m³·mol⁻¹	ChemAxon
Polarizability	118.72 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0001083

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022414

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

2482

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for adenosylcob(III)yrinic acid a,c-diamide (CFc000040869)

MOL for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

3D MOL for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

3D SDF for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

3D-SDF for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

PDB for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

3D PDB for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

SMILES for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

INCHI for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

Structure for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)

3D Structure for CFc000040869 (adenosylcob(III)yrinic acid a,c-diamide)