2-aminopteridine-4,6-diol hydrate

• ChemBase ID: 181282
• Molecular Formular: C6H7N5O3
• Molecular Mass: 197.15148
• Monoisotopic Mass: 197.05488911
• SMILES: n1c(c2c(nc1N)ncc(n2)O)O.O
• Canonical SMILES: Oc1cnc2c(n1)c(O)nc(n2)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-aminopteridine-4,6-diol hydrate
• IUPAC Traditional name: 2-aminopteridine-4,6-diol hydrate
• Synonyms: 2-Amino-4,6-dihydroxypteridine monohydrate; 2-Amino-4,6-pteridinediol monohydrate; Xanthopterin monohydrate; 黄蝶呤单水合物

Database IDs

• CAS Number: 5979-01-1
• EC Number: 204-325-0
• MDL Number: MFCD00151242
• Merck Index: 1410064
• PubChem SID: 164237192
• PubChem CID: 2723796

CALCULATED PROPERTIES

• Acid pKa: 10.057915
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.13220206
• LogD (pH = 7.4): 0.13127777
• Log P: 0.13221705
• Molar Refractivity: 44.9227 cm^3
• Polarizability: 16.080465 Å^3
• Polar Surface Area: 118.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98%
• Salt Data: H2O
• Classification: Rare Genuine Natural Compounds