Table 2.

Calculated activation barriers and rate constants for the hydrolysis of the dGTP analogues in solution.

X	pKa	Δ G≠calc,sol	k	Log(k)
O	8.9	38.6	9.80 × 10−4	−3.01
CHF	9.0	36.7	6.30 × 10−3	−2.20
CHCl	9.5	42.8	1.10 × 10−5	−4.95
CHBr	9.9	45.0	2.15 × 10−6	−5.67
CH2	10.5	45.8	9.98 × 10−7	−6.00
CF2	7.8	40.0	2.63 × 10−4	−3.57
CFCl	8.4	40.9	1.11 × 10−4	−3.95
CCl2	8.9	46.8	3.80 × 10−7	−6.41
CBr2	9.3	45.7	1.10 × 10−6	−5.96

ΔG^≠_calc,sol denotes the calculated activation barrier for each compound, and k denotes the corresponding rate constant as obtained by transition state theory (assuming a temperature of 250°C).