2-amino-1,4,5,6-tetrahydropteridine-4,6-dione hydrate

• ChemBase ID: 102848
• Molecular Formular: C6H7N5O3
• Molecular Mass: 197.15148
• Monoisotopic Mass: 197.05488911
• SMILES: O.Nc1nc(=O)c2c([nH]1)ncc(=O)[nH]2
• Canonical SMILES: O=c1cnc2c([nH]1)c(=O)nc([nH]2)N.O
• InChI: InChI=1S/C6H5N5O2.H2O/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);1H2
• InChIKey: GXYCFNCAIXIUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,4,5,6-tetrahydropteridine-4,6-dione hydrate
• IUPAC Traditional name: xanthopterin hydrate
• Synonyms: 2-Amino-4,6-pteridinedione; 2-Amino-4,6-dihydroxypteridine; 2-Amino-4,6-pteridinediol; XANTHOPTERIN; Xanthopterin monohydrate; 2-氨基-4,6-二羟基蝶呤; 2-氨基-4-6-二羟基蝶啶; 黄蝶呤 一水合物

Database IDs

• CAS Number: 5979-01-1
• EC Number: 204-325-0
• MDL Number: MFCD00151242
• PubChem SID: 162088772; 24890166; 24902155
• PubChem CID: 2723796

CALCULATED PROPERTIES

• Acid pKa: 7.226749
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7483318
• LogD (pH = 7.4): -2.215014
• Log P: -1.741357
• Molar Refractivity: 51.8445 cm^3
• Polarizability: 15.291848 Å^3
• Polar Surface Area: 108.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Empirical Formula (Hill Notation): C6H5N5O2 · H2O

DETAILS

MP Biomedicals - 02103293

Crystalline
Monohydrate
Exhibits tumor inhibitory properties.

Sigma Aldrich - 95511

Other Notes
Elevated urinary excretion level in neoplastic disease1