pyrrolo[3,2-d]pyrimidin-4-amine

• ChemBase ID: 3178
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: Nc1ncnc2cc[nH]c12
• Canonical SMILES: Nc1ncnc2c1[nH]cc2
• InChI: InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)
• InChIKey: YRVFQPBPZCRUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolo[3,2-d]pyrimidin-4-amine; 5H-pyrrolo[3,2-d]pyrimidin-4-amine
• IUPAC Traditional name: @9-deazaadenine; 5H-pyrrolo[3,2-d]pyrimidin-4-amine
• Synonyms: 9-Deazaadenine; 5H-Pyrrolo[3,2-d]pyrimidin-4-amine

Database IDs

• CAS Number: 2227-98-7
• MDL Number: MFCD11520862
• PubChem SID: 160966622; 46508455
• PubChem CID: 5287565

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.452242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.015496916
• LogD (pH = 7.4): 0.0297133
• Log P: 0.02989771
• Molar Refractivity: 36.9425 cm^3
• Polarizability: 14.576498 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: -1.26
• Solubility (Water): 7.29e+00 g/l

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

DrugBank - DB03506

Drug information: experimental