ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid (CFc000121111)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:37 UTC

Chemfont ID

CFc000121111

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-5,10,10-triol. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an alkyl-OH-glucuronidation reaction. This alkyl-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₂₄N₆O₁₀

Average Molecular Weight

448.389

Monoisotopic Molecular Weight

448.155390997

IUPAC Name

3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OCC2C3NC(=N)NC33N(CCC3(O)O)C(=N)N2O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C15H24N6O10/c16-12-18-9-4(3-30-11-7(24)5(22)6(23)8(31-11)10(25)26)21(29)13(17)20-2-1-14(27,28)15(9,20)19-12/h4-9,11,17,22-24,27-29H,1-3H2,(H,25,26)(H3,16,18,19)

InChI Key

SLYDMTNGTRLMOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Saxitoxins, gonyautoxins, and derivatives

Sub Class

Not Available

Direct Parent

Saxitoxins, gonyautoxins, and derivatives

Alternative Parents

Substituents

Saxitoxin-gonyautoxin skeleton
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Alkaloid or derivatives
Imidazopyrimidine
Beta-hydroxy acid
1,3-diazinane
Hydroxy acid
Monosaccharide
Oxane
Pyran
N-hydroxyguanidine
Pyrrolidine
Imidazolidine
Secondary alcohol
Guanidine
Carbonyl hydrate
Carboximidamide
Polyol
Azacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Imine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140702)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.37 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-5.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	255.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.64 m³·mol⁻¹	ChemAxon
Polarizability	40.42 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	No	ChemAxon

External Links

HMDB ID

HMDB0140702

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-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid (CFc000121111)

MOL for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

3D MOL for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

3D SDF for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

3D-SDF for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

PDB for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

3D PDB for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

SMILES for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

INCHI for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

Structure for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)

3D Structure for CFc000121111 (3,4,5-trihydroxy-6-({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)oxane-2-carboxylic acid)