1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,4-dione hydrochloride

• ChemBase ID: 64892
• Molecular Formular: C6H8ClN3O2
• Molecular Mass: 189.59962
• Monoisotopic Mass: 189.03050419
• SMILES: [nH]1c(=O)[nH]c2c(c1=O)CNC2.Cl
• Canonical SMILES: O=c1[nH]c(=O)[nH]c2c1CNC2.Cl
• InChI: InChI=1S/C6H7N3O2.ClH/c10-5-3-1-7-2-4(3)8-6(11)9-5;/h7H,1-2H2,(H2,8,9,10,11);1H
• InChIKey: UNBWJSIPXMRYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,4-dione hydrochloride
• IUPAC Traditional name: 1H,3H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,4-dione hydrochloride
• Synonyms: 6,7-Dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,5H)-dione hydrochloride

Database IDs

• CAS Number: 13931-24-3
• MDL Number: MFCD11616742
• PubChem SID: 162030631
• PubChem CID: 45789814

CALCULATED PROPERTIES

• Acid pKa: 9.623009
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.3895373
• LogD (pH = 7.4): -2.673369
• Log P: -1.9249048
• Molar Refractivity: 37.6347 cm^3
• Polarizability: 14.120401 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%