ChemFOnt: Showing chemical card for Urea,3,4-tri-O-acetyl-D-ribopyranosyl)- (CFc000226487)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:46 UTC

Chemfont ID

CFc000226487

Molecule Identification

Common Name

Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-

Definition

Rpcnu, also known as icig 1163, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Rpcnu.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
ICIG 1163, (D-xylopyranosyl)-isomer	MeSH
ICIG 1163, (beta-D-xylopyranosyl)-isomer	MeSH
ICIG 1163, (ribopyranosyl)-isomer	MeSH
ICIG 1163, (xylopyranosyl)-isomer	MeSH
1-(2-Chloroethyl)-3-(2',3',4'-tri-O-acetylribopyranosyl)-1-nitrosourea	MeSH
ICIG 1163	MeSH
ICIG 1163, (beta-D-ribopyranosyl)-isomer	MeSH
4,5-Bis(acetyloxy)-2-[N-(2-chloroethyl)-N-nitroso-(C-hydroxycarbonimidoyl)amino]oxan-3-yl acetic acid	Generator

Chemical Formula

C₁₄H₂₀ClN₃O₉

Average Molecular Weight

409.78

Monoisotopic Molecular Weight

409.0888069

IUPAC Name

4,5-bis(acetyloxy)-2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}oxan-3-yl acetate

Traditional Name

4,5-bis(acetyloxy)-2-{[N-(2-chloroethyl)-N'-oxohydrazinecarbonyl]amino}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1COC(NC(=O)N(CCCl)N=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C14H20ClN3O9/c1-7(19)25-10-6-24-13(16-14(22)18(17-23)5-4-15)12(27-9(3)21)11(10)26-8(2)20/h10-13H,4-6H2,1-3H3,(H,16,22)

InChI Key

QMJJEUBKQJZIGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Monosaccharide
Nitrosourea
Oxane
Nitrosamide
Semicarbazide
Carboxylic acid ester
Carbonic acid derivative
Organic n-nitroso compound
Organic nitroso compound
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Alkyl halide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Alkyl chloride
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-0.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.12	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	149.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.79 m³·mol⁻¹	ChemAxon
Polarizability	37.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257326

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

280433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

316857

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Urea,3,4-tri-O-acetyl-D-ribopyranosyl)- (CFc000226487)

MOL for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

3D MOL for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

3D SDF for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

3D-SDF for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

PDB for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

3D PDB for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

SMILES for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

INCHI for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

Structure for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)

3D Structure for CFc000226487 (Urea,3,4-tri-O-acetyl-D-ribopyranosyl)-)