isoxanthopterin - ≥95% , CAS No.529-69-1

CAS: 529-69-1 Cat. No.: I134678 Molecular Weight: 179.14 Beilstein Registry Number: 181594 EC Number: 208-469-5

COA

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isoxanthopterin - ≥95% CAS No(529-69-1) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥95%

Synonyms

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Pubchem Sid	504773242
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504773242
Canonical Smiles	C1=NC2=C(NC1=O)N=C(NC2=O)N
IUPAC Name	2-amino-3,8-dihydropteridine-4,7-dione
InChIKey	GLKCOBIIZKYKFN-UHFFFAOYSA-N
INCHI	1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Isomeric SMILES	C1=NC2=C(NC1=O)N=C(NC2=O)N
Molecular Weight	179.14
Beilstein	181594
Reaxy-Rn	181594
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=181594&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pteridines and derivatives
    - Subclass Pterins and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pteridines and derivatives
Subclass	Pterins and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pterins and derivatives
Alternative Parents	Pyrimidones Aminopyrimidines and derivatives Pyrazines Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Pterin - Aminopyrimidine - Pyrimidone - Pyrazine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
External Descriptors	a small molecule
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLA Tclin Alpha-galactosidase A (5444 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
H2220285	Certificate of Analysis	Mar 11, 2026	I134678
H2220287	Certificate of Analysis	Mar 11, 2026	I134678
H2220288	Certificate of Analysis	Mar 11, 2026	I134678
K2320156	Certificate of Analysis	Sep 04, 2025	I134678
D2514036	Certificate of Analysis	Apr 24, 2025	I134678
H2125272	Certificate of Analysis	Jun 07, 2023	I134678
H2125271	Certificate of Analysis	Jun 07, 2023	I134678
H2125274	Certificate of Analysis	Jun 07, 2023	I134678

Molecular Weight	179.140 g/mol
XLogP3	-2.100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	179.044 Da
Monoisotopic Mass	179.044 Da
Topological Polar Surface Area	109.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	392.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1