Xanthopterin - ≥95% , CAS No.119-44-8

CAS: 119-44-8 Cat. No.: B299803 Molecular Weight: 179.14

GRADE & PURITY ≥95%

Synonyms

2-AMINOPTERIDINE-4,6-DIOL | 4,6-Pteridinediol, 2-amino- | AKOS003367976 | Spectrum5_001908 | 2-Amino-4,5-b]pyrazine | KBio2_004337 | Ksantopterin | Spectrum4_001177 | XTN | 2-amino-3,5-dihydro-pteridine-4,6-dione | 2-amino-3,5-dihydropteridine-4,6-dione |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-AMINOPTERIDINE-4, 6-DIOL | 4, 6-Pteridinediol, 2-amino- | AKOS003367976 | Spectrum5_001908 | 2-Amino-4, 5-b]pyrazine | KBio2_004337 | Ksantopterin | Spectrum4_001177 | XTN | 2-amino-3, 5-dihydro-pteridine-4, 6-dione | 2-amino-3, 5-dihydropteridine-4, 6-dione |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC2=C(C(=O)NC(=N2)N)NC1=O
• IUPAC Name: 2-amino-3,5-dihydropteridine-4,6-dione
• InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
• INCHI: 1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)
• Isomeric SMILES: C1=NC2=C(C(=O)NC(=N2)N)NC1=O
• Molecular Weight: 179.14
• Reaxy-Rn: 192522
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=192522&ln=

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: Not available

Data sources

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

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

Associated Targets(non-human)

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mechanisms of Action

Chemical and Physical Properties

• 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 Ų
• 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

References

1. Pan Zhang, Zi-Yan Liu, Dan Yu, Cui-Xian Xu, Yan Hu, Ya-Ping Liang, Jie Jin, Ming Li.  (2022)  Microplitis bicoloratus parasitism promotes cyclophilin D-p53 interaction to induce apoptosis of hemocytes in Spodoptera litura.  ARCHIVES OF INSECT BIOCHEMISTRY AND PHYSIOLOGY,  112  (2): (e21970).  [PMID:36200410] [10.1002/arch.21970]

2. Tong Ye, Ivan Jakovlić, Zixu Chen, Xiangying Wei, Dong Zhang, Jianquan Liu, Gaohong Wang.  (2026)  Genomic foundations of salt tolerance in desert cyanobacteria.  Cell Reports,  45  (2):   [PMID:41689805] [10.1016/j.celrep.2026.116988]