ChemFOnt: Showing chemical card for CMP-N-glycoloyl-beta-neuraminate(2-) (CFc000042981)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:47 UTC

Chemfont ID

CFc000042981

Molecule Identification

Common Name

CMP-N-glycoloyl-beta-neuraminate(2-)

Definition

CMP-N-glycoloyl-beta-neuraminate(2-) is also known as CMP-N-Glycoloyl-beta-neuraminic acid. CMP-N-glycoloyl-beta-neuraminate(2-) is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CMP-N-Glycoloyl-b-neuraminate(2-)	Generator
CMP-N-Glycoloyl-b-neuraminic acid(2-)	Generator
CMP-N-Glycoloyl-beta-neuraminic acid(2-)	Generator
CMP-N-Glycoloyl-β-neuraminate(2-)	Generator
CMP-N-Glycoloyl-β-neuraminic acid(2-)	Generator
CMP-N-Glycoloyl-b-neuraminate	HMDB
CMP-N-Glycoloyl-b-neuraminate dianion	HMDB
CMP-N-Glycoloyl-b-neuraminic acid	HMDB
CMP-N-Glycoloyl-b-neuraminic acid dianion	HMDB
CMP-N-Glycoloyl-beta-neuraminate	HMDB
CMP-N-Glycoloyl-beta-neuraminate dianion	HMDB
CMP-N-Glycoloyl-beta-neuraminic acid	HMDB
CMP-N-Glycoloyl-beta-neuraminic acid dianion	HMDB
CMP-N-Glycoloyl-β-neuraminate	HMDB
CMP-N-Glycoloyl-β-neuraminate dianion	HMDB
CMP-N-Glycoloyl-β-neuraminic acid	HMDB
CMP-N-Glycoloyl-β-neuraminic acid dianion	HMDB
CMP-N-Glycolylneuraminic acid	MeSH
Cytidine monophosphate-N-glycoloylneuraminic acid	MeSH

Chemical Formula

C₂₀H₃₁N₄O₁₇P

Average Molecular Weight

630.453

Monoisotopic Molecular Weight

630.142182552

IUPAC Name

2-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-5-[(1,2-dihydroxyethylidene)amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

2-({[3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-5-[(1,2-dihydroxyethylidene)amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C1OC(CC(O)C1N=C(O)CO)(OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=N)N=C1O)C(O)=O

InChI Identifier

InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)

InChI Key

HOEWKBQADMRCLO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside monophosphate
N-acylneuraminic acid
N-acylneuraminic acid or derivatives
Neuraminic acid
Pentose phosphate
Pentose-5-phosphate
C-glucuronide
C-glycosyl compound
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Aminopyrimidine
Dialkyl phosphate
Pyrimidone
Hydropyrimidine
Alkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Imidolactam
Pyran
Pyrimidine
Oxolane
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxide
Primary alcohol
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062569)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-5.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.43	ChemAxon
pKa (Strongest Basic)	2.39	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	345.4 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	139.06 m³·mol⁻¹	ChemAxon
Polarizability	55.64 Å³	ChemAxon
Number of Rings	3	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

HMDB0062569

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2538102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3289289

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for CMP-N-glycoloyl-beta-neuraminate(2-) (CFc000042981)

MOL for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

3D MOL for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

3D SDF for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

3D-SDF for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

PDB for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

3D PDB for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

SMILES for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

INCHI for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

Structure for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))

3D Structure for CFc000042981 (CMP-N-glycoloyl-beta-neuraminate(2-))