ChemFOnt: Showing chemical card for ({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid (CFc000121113)

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

CFc000121113

Molecule Identification

Common Name

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

Definition

({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic 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 Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonate	Generator
({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulphonate	Generator
({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₉H₁₆N₆O₇S

Average Molecular Weight

352.32

Monoisotopic Molecular Weight

352.080118053

IUPAC Name

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

Traditional Name

{5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

ON1C(COS(O)(=O)=O)C2NC(=N)NC22N(CCC2(O)O)C1=N

InChI Identifier

InChI=1S/C9H16N6O7S/c10-6-12-5-4(3-22-23(19,20)21)15(18)7(11)14-2-1-8(16,17)9(5,14)13-6/h4-5,11,16-18H,1-3H2,(H3,10,12,13)(H,19,20,21)

InChI Key

BJEWEBAALJPSLZ-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
Imidazopyrimidine
Alkaloid or derivatives
1,3-diazinane
Sulfuric acid ester
Alkyl sulfate
N-hydroxyguanidine
Sulfuric acid monoester
Sulfate-ester
Imidazolidine
Organic sulfuric acid or derivatives
Pyrrolidine
Guanidine
Carbonyl hydrate
Polyol
Azacycle
Organoheterocyclic compound
Carboximidamide
Organonitrogen compound
Hydrocarbon derivative
Imine
Organic oxide
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140704)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.64 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	202.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.35 m³·mol⁻¹	ChemAxon
Polarizability	30.21 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	No	ChemAxon

External Links

HMDB ID

HMDB0140704

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 ({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid (CFc000121113)

MOL for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

3D MOL for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

3D SDF for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

3D-SDF for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

PDB for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

3D PDB for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

SMILES for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

INCHI for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

Structure for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)

3D Structure for CFc000121113 (({5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methoxy)sulfonic acid)