NAV

(C8-R)-hydantocidin 5'-phosphate

Identification

Generic Name
(C8-R)-hydantocidin 5'-phosphate
DrugBank Accession Number
DB02666
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 459.2998
Monoisotopic: 459.089024317
Chemical Formula
C13H22N3O13P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAdenylosuccinate synthetaseNot AvailableEscherichia coli (strain K12)
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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Hydantoins / N-hydroxyl-alpha-amino acids / Monosaccharide phosphates / N-acyl ureas / Monoalkyl phosphates / Fatty acids and conjugates / Tetrahydrofurans / Dicarboximides / Secondary alcohols / 1,2-diols
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Substituents
1,2-diol / Alcohol / Aliphatic heteropolycyclic compound / Alkanolamine / Alkyl phosphate / Alpha-amino acid or derivatives / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxylic acid
show 27 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MAXSFYCTFIBEAR-OJMIUMIFSA-N
InChI
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9-,13+/m1/s1
IUPAC Name
(2R)-5-[(5S,7R,8S,9R)-8,9-dihydroxy-2,4-dioxo-7-[(phosphonooxy)methyl]-6-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-[N-hydroxy-N-(hydroxymethyl)amino]pentanoic acid
SMILES
[H]N1C(=O)N(CCC[C@@H](N(O)CO)C(O)=O)C(=O)[C@]11O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
448088
PubChem Substance
46506271
ChemSpider
395002
ZINC
ZINC000031976939
PDBe Ligand
RPD
PDB Entries
1qf4

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 Solubility10.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-3.7Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)1.22Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area246.86 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity89.7 m3·mol-1Chemaxon
Polarizability39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0104900000-38e713f4e01da37d02e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2000900000-a5242874d0742cc2c9ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fs-4134900000-d23d2f0b1309af267d40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ow-0119500000-6c98fd7f1d1787d16900
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-1498000000-37a2d1740c60304b4e04
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9121100000-f45486f7e32ce0024db8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-179.95016
predicted
DeepCCS 1.0 (2019)
[M+H]+181.77507
predicted
DeepCCS 1.0 (2019)
[M+Na]+187.38087
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Adenylosuccinate synthetase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name
purA
Uniprot ID
P0A7D4
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
47344.585 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45