ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000167867)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:02:08 UTC

Chemfont ID

CFc000167867

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₃₃N₃O₂₂P₂

Average Molecular Weight

741.442

Monoisotopic Molecular Weight

741.103093711

IUPAC Name

Traditional Name

3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy([hydroxy([3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy)phosphoryl]oxy)phosphoryl]oxy}methyl)-2-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)N2C=CC(=N)N=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H33N3O22P2/c22-7-1-2-24(21(35)23-7)17-15(43-19-13(31)11(29)12(30)16(44-19)18(33)34)9(27)6(41-17)4-40-47(36,37)46-48(38,39)45-20-14(32)10(28)8(26)5(3-25)42-20/h1-2,5-6,8-17,19-20,25-32H,3-4H2,(H,33,34)(H,36,37)(H,38,39)(H2,22,23,35)

InChI Key

OVKMQPMSPGAROU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine ribonucleotides

Direct Parent

Pyrimidine ribonucleoside diphosphates

Alternative Parents

Substituents

Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
O-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Beta-hydroxy acid
Hydroxypyrimidine
Monoalkyl phosphate
Hydropyrimidine
Hydroxy acid
Monosaccharide
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Pyran
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Azacycle
Primary alcohol
Organic oxide
Carbonyl group
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	37.7 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-6.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	398.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	152.13 m³·mol⁻¹	ChemAxon
Polarizability	62.32 Å³	ChemAxon
Number of Rings	4	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

HMDB0187603

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid (CFc000167867)

MOL for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000167867 (3,4,5-trihydroxy-6-{[4-hydroxy-5-({[hydroxy({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}methyl)-2-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-3-yl]oxy}oxane-2-carboxylic acid)