7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid

• ChemBase ID: 50812
• Molecular Formular: C6H8N4O4S
• Molecular Mass: 232.21712
• Monoisotopic Mass: 232.02662576
• SMILES: S(=O)(=O)(O)O.c12c(ncnc1N)[nH]cc2
• Canonical SMILES: OS(=O)(=O)O.Nc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C6H6N4.H2O4S/c7-5-4-1-2-8-6(4)10-3-9-5;1-5(2,3)4/h1-3H,(H3,7,8,9,10);(H2,1,2,3,4)
• InChIKey: ZVFLCRGXDSPVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid
• IUPAC Traditional name: 7-deazaadenine; sulfuric acid
• Synonyms: 7H-pyrrolo[2,3-d]pyrimidin-4-amine; sulfuric acid; 7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulfate; 7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulfuric acid; 1H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate; 7H-Pyrrolo[2,3-d]pyrimidin-4-amine sulphate; 4-Amino-7H-pyrrolo[2,3-d]pyrimidine sulphate

Database IDs

• CAS Number: 769951-32-8; 856600-01-6
• MDL Number: MFCD09787504
• PubChem SID: 162055575
• PubChem CID: 11470294

CALCULATED PROPERTIES

• Acid pKa: 13.624019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3655933
• LogD (pH = 7.4): -0.018034376
• Log P: 0.28149107
• Molar Refractivity: 38.7753 cm^3
• Polarizability: 14.218128 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

DETAILS

Apollo Scientific Ltd - OR2834

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