bis([(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol); sulfuric acid

• ChemBase ID: 312692
• Molecular Formular: C28H38N12O6S
• Molecular Mass: 670.74312
• Monoisotopic Mass: 670.275798
• SMILES: S(=O)(=O)(O)O.[C@H]1(C=C[C@@H](C1)n1cnc2c1nc(nc2NC1CC1)N)CO.[C@H]1(C=C[C@@H](C1)n1cnc2c1nc(nc2NC1CC1)N)CO
• Canonical SMILES: OS(=O)(=O)O.OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1.OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1
• InChI: InChI=1S/2C14H18N6O.H2O4S/c2*15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21;1-5(2,3)4/h2*1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t2*8-,10+;/m11./s1
• InChIKey: WMHSRBZIJNQHKT-FFKFEZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis([(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl]methanol); sulfuric acid
• IUPAC Traditional name: bis(abacavir); sulfuric acid
• Synonyms: Abacavir sulfate

Database IDs

• CAS Number: 188062-50-2

CALCULATED PROPERTIES

• Acid pKa: 15.406518
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.3435351
• LogD (pH = 7.4): 0.38620126
• Log P: 0.3867739
• Molar Refractivity: 82.6231 cm^3
• Polarizability: 29.981058 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Reverse Transcriptase

Product Information

• Salt Data: Sulfate