2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 67199
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: c1(nc2c(c(=O)[nH]1)cc[nH]2)N
• Canonical SMILES: Nc1[nH]c(=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
• InChIKey: OLAFFPNXVJANFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-amino-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 2-Amino-3,4-dihydro-4-oxo-7H-pyrrolo[2,3-d]pyrimidine; 7-Deazaguanine; 2-Amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one; 2-Amino-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one; 2-Amino-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 7355-55-7
• PubChem SID: 162032935
• PubChem CID: 96253

CALCULATED PROPERTIES

• Acid pKa: 11.106873
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1312743
• LogD (pH = 7.4): -0.354817
• Log P: -0.33376324
• Molar Refractivity: 40.2008 cm^3
• Polarizability: 13.909578 Å^3
• Polar Surface Area: 83.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Pink solid
• Melting Point: >230°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%