NAV

UDP-6-sulfoquinovose

Identification

Generic Name
UDP-6-sulfoquinovose
DrugBank Accession Number
DB02554
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 630.366
Monoisotopic: 630.01692031
Chemical Formula
C15H24N2O19P2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound 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
Pyrimidine ribonucleoside diphosphates / Pentose phosphates / Glycosylamines / Monosaccharide phosphates / Organic pyrophosphates / Pyrimidones / Monoalkyl phosphates / Oxanes / Hydropyrimidines / Vinylogous amides
show 15 more
Substituents
Alcohol / Alkanesulfonic acid / Alkyl phosphate / Aromatic heteromonocyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam
show 32 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
UDP-sugar, carbohydrate sulfonate (CHEBI:15855)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FQANCGQCBCUSMI-JZMIEXBBSA-N
InChI
InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
IUPAC Name
[(2S,3S,4S,5R,6R)-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
SMILES
O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O

References

General References
Not Available
KEGG Compound
C11521
PubChem Compound
443244
PubChem Substance
46508966
ChemSpider
391507
ChEBI
15855
ZINC
ZINC000008419260
PDBe Ligand
USQ
PDB Entries
1i2b

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility24.5 mg/mLALOGPS
logP-1.2ALOGPS
logP-5.3Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area325.68 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity114.85 m3·mol-1Chemaxon
Polarizability49.43 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9232
Blood Brain Barrier-0.6203
Caco-2 permeable-0.6762
P-glycoprotein substrateNon-substrate0.7695
P-glycoprotein inhibitor INon-inhibitor0.6907
P-glycoprotein inhibitor IINon-inhibitor0.9579
Renal organic cation transporterNon-inhibitor0.9365
CYP450 2C9 substrateNon-substrate0.6532
CYP450 2D6 substrateNon-substrate0.8154
CYP450 3A4 substrateNon-substrate0.5518
CYP450 1A2 substrateNon-inhibitor0.7758
CYP450 2C9 inhibitorNon-inhibitor0.7577
CYP450 2D6 inhibitorNon-inhibitor0.8426
CYP450 2C19 inhibitorNon-inhibitor0.7395
CYP450 3A4 inhibitorInhibitor0.5674
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7963
Ames testNon AMES toxic0.6504
CarcinogenicityNon-carcinogens0.5669
BiodegradationReady biodegradable0.7065
Rat acute toxicity2.4469 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9557
hERG inhibition (predictor II)Inhibitor0.5121
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0212049000-412ce1be41bd00132b3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1000059000-7585e49769150fff190c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0962464000-a1ee88d78d361db7cf5b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4200191000-4a16f0a2ae74b3f59b0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-5916523000-f77e4a624e3bacf44305
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0921300000-58291782da6a4dcc5bbf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.70271
predicted
DeepCCS 1.0 (2019)
[M+H]+210.59828
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.68027
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43